LMucko/crystallography-open-database huggingface dataset:
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108307
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.85722(12)
_cell_length_b                   11.85722(12)
_cell_length_c                   11.85722(12)
_cell_volume                     1667.05(3)
_exptl_crystal_density_diffrn    1.43441
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_240K
_cod_original_cell_volume        1667.050(50)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108307
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108308
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.85799(12)
_cell_length_b                   11.85799(12)
_cell_length_c                   11.85799(12)
_cell_volume                     1667.37(3)
_exptl_crystal_density_diffrn    1.43413
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_220K
_cod_original_cell_volume        1667.375(51)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108308
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108309
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.86027(13)
_cell_length_b                   11.86027(13)
_cell_length_c                   11.86027(13)
_cell_volume                     1668.34(3)
_exptl_crystal_density_diffrn    1.43330
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_200K
_cod_original_cell_volume        1668.337(53)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108309
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108310
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.86017(15)
_cell_length_b                   11.86017(15)
_cell_length_c                   11.86017(15)
_cell_volume                     1668.29(4)
_exptl_crystal_density_diffrn    1.43334
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_180K
_cod_original_cell_volume        1668.295(64)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108310
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108311
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.86345(14)
_cell_length_b                   11.86345(14)
_cell_length_c                   11.86345(14)
_cell_volume                     1669.68(3)
_exptl_crystal_density_diffrn    1.43215
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_160K
_cod_original_cell_volume        1669.679(57)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108311
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108312
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.86608(17)
_cell_length_b                   11.86608(17)
_cell_length_c                   11.86608(17)
_cell_volume                     1670.79(4)
_exptl_crystal_density_diffrn    1.43120
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_140K
_cod_original_cell_volume        1670.790(73)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108312
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108313
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.86965(32)
_cell_length_b                   11.86965(32)
_cell_length_c                   11.86965(32)
_cell_volume                     1672.30(8)
_exptl_crystal_density_diffrn    1.42991
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_120K
_cod_original_cell_volume        1672.30(14)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108313
The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
Thomas Carey; Avelino Corma; Fernando Rey; Chiu C. Tang; Joseph A. Hriljac; Paul A. Anderson; Chem.Commun. 48 (2012) 5829–; doi:10.1039/c2cc30582h

data_7108314
_publ_section_title
;
 The effect of extra framework species on the intrinsic negative thermal
 expansion property of zeolites with the LTA topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              5829
_journal_paper_doi               10.1039/c2cc30582h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1441.92
_chemical_name_common            ITQ-29
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.87250(29)
_cell_length_b                   11.87250(29)
_cell_length_c                   11.87250(29)
_cell_volume                     1673.50(7)
_exptl_crystal_density_diffrn    1.42888
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c2cc30582h_3.txt
_cod_data_source_block           ITQ-29_100K
_cod_original_cell_volume        1673.50(12)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               7108314
Mineralomimetic Sodalite- and Muscovite-Type Coordination Frameworks. Dynamic Crystal-to-Crystal Interconversion Processes Sensitive to Ion Pair Recognition
Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Journal of the American Chemical Society 126 (2004) 3014–3015; doi:10.1021/ja039472e

data_4112319
_publ_contact_author_address
;
     Departamento de Quimica Inorganica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       jarn@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Jorge A. R. Navarro '
_publ_contact_author_phone       34-58-248525
_publ_section_title
;
 Mineralomimetic Sodalite- and Muscovite-Type Coordination Frameworks.
 Dynamic Crystal-to-Crystal Interconversion Processes Sensitive to Ion
 Pair Recognition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3014
_journal_page_last               3015
_journal_paper_doi               10.1021/ja039472e
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C8 H8 Cu N4 O3'
_chemical_formula_weight         271.72
_chemical_name_mineral           'Hydrated Cu(2-pymo)2'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   23.0400(15)
_cell_length_b                   23.0400(15)
_cell_length_c                   25.1398(18)
_cell_volume                     11557.3(13)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         3.5
_exptl_crystal_density_diffrn    1.405
_refine_ls_R_factor_all          0.043
_refine_ls_wR_factor_ref         0.057
_reflns_number_total             3150
_cod_data_source_file            ja039472esi20031107_042030_4.cif
_cod_data_source_block           1R
_cod_original_cell_volume        11557.4(18)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4112319
Synthesis, Structure, and Reactivity of a Dinuclear Metal Complex with Linear M-H-M Bonding
David A. Vicic; Thomas J. Anderson; John A. Cowan; Arthur J. Schultz; Journal of the American Chemical Society 126 (2004) 8132–8133; doi:10.1021/ja047956k

data_4112720
_publ_section_title
;
 Synthesis, Structure, and Reactivity of a Dinuclear Metal Complex with
 Linear M-H-M Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8132
_journal_page_last               8133
_journal_paper_doi               10.1021/ja047956k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C26 H61 Br2 Ni2 P4'
_chemical_formula_weight         774.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.063(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.662(5)
_cell_length_b                   14.817(6)
_cell_length_c                   16.080(5)
_cell_volume                     3485(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device_type  SCD
_diffrn_measurement_method       'Time-of-flight Laue '
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.5 - 5'
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         30
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    '1.646 + 1.513 lambda cm-1'
_exptl_absorpt_correction_T_max  0.7143
_exptl_absorpt_correction_T_min  0.2644
_exptl_absorpt_correction_type   Spherical
_exptl_absorpt_process_details
;
For time-of-flight neutron diffraction data the absorption coefficient 
is wavelength dependent. 
;
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.206
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.443
_reflns_d_resolution_low         5.204
_reflns_limit_h_max              28
_reflns_limit_h_min              -32
_reflns_limit_k_max              32
_reflns_limit_k_min              -12
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_observed          7799
_cod_data_source_file            ja047956ksi20040408_031300_1.cif
_cod_data_source_block           OPEN_publ
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4112720
_cod_database_fobs_code          4112720
Silylene Hydride Complexes of Molybdenum with Silicon-Hydrogen Interactions: Neutron Structure of (η5-C5Me5)(Me2PCH2CH2PMe2)Mo(H)(SiEt2)
Benjamin V. Mork; T. Don Tilley; Arthur J. Schultz; John A. Cowan; Journal of the American Chemical Society 126 (2004) 10428–10440; doi:10.1021/ja040026g

data_4112867
_publ_section_title
;
 Silylene Hydride Complexes of Molybdenum with Silicon-Hydrogen
 Interactions: Neutron Structure of
 (\h5-C5Me5)(Me2PCH2CH2PMe2)Mo(H)(SiEt2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10428
_journal_page_last               10440
_journal_paper_doi               10.1021/ja040026g
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H42 Mo P2 Si'
_chemical_formula_weight         468.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_author_name               'Arthur J. Schultz'
_audit_creation_date             2003-10-21T13:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-10-21T13:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.490(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.6150(30)
_cell_length_b                   17.087(5)
_cell_length_c                   16.187(6)
_cell_volume                     2326.4(14)
_computing_structure_refinement  GSAS
_pd_block_id
2003-10-21T13:43|MOSIH|Arthur_J._Schultz|Overall
_pd_phase_name                   MoSiH
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_restraints     41
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja040026g_3.cif
_cod_data_source_block           compound4b_neutron
_cod_original_cell_volume        2326.40771
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112867
Synthesis and Crystal Structure of As-Synthesized and Calcined Pure Silica Zeolite ITQ-12
Xiaobo Yang; Miguel A. Camblor; Yongjae Lee; Haiming Liu; David H. Olson; Journal of the American Chemical Society 126 (2004) 10403–10409; doi:10.1021/ja0481474

data_4112882
_publ_section_title
;
 Synthesis and Crystal Structure of As-Synthesized and Calcined Pure
 Silica Zeolite ITQ-12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10403
_journal_page_last               10409
_journal_paper_doi               10.1021/ja0481474
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'Si6 O12'
_chemical_formula_structural     Si6O12
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1442.02
_chemical_name_common            'zeolite ITQ-12'
_chemical_name_systematic        '[Si24O48]-ITW-ITQ-12'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.3560(29)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.3360(4)
_cell_length_b                   15.0177(6)
_cell_length_c                   8.86390(35)
_cell_measurement_temperature    298
_cell_volume                     1326.76(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  PSD
_diffrn_measurement_method       debey-scherrer
_diffrn_radiation_monochromator  Ga
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_source         'synchrotron X7A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71026
_diffrn_reflns_number            707
_refine_ls_goodness_of_fit_all   6.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_restraints     24
_refine_ls_shift/esd_max         3.12
_refine_ls_shift/esd_mean        0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'Rietveld Method'
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        1.039
_reflns_d_resolution_low         8.547
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_observed          657
_cod_data_source_file            ja0481474si20040616_113706.cif
_cod_data_source_block           XY0309D-calcined-ITQ-12-Cm
_cod_original_cell_volume        1324.76(9)
_cod_original_formula_sum        'Si24 O48'
_cod_database_code               4112882