LMucko/crystallography-open-database huggingface dataset:
Structure, crystallographic Sites and Tunable Luminescence Properties of Eu2+ and Ce3+/Li±activated Ca1.65Sr0.35SiO4 Phosphor
Zhiguo Xia; Shihai Miao; Mingyue Chen; Maxim S. Molokeev; Quanlin Liu; Inorganic Chemistry 54 (2015) 7684–7691; doi:10.1021/acs.inorgchem.5b00455

data_4344468
_publ_section_title
;
 Structure, crystallographic Sites and Tunable Luminescence Properties of
 Eu2+ and Ce3+/Li+-activated Ca1.65Sr0.35SiO4 Phosphor
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7684
_journal_page_last               7691
_journal_paper_doi               10.1021/acs.inorgchem.5b00455
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ca3.8 Ce0.2 Li0.2 O16 Si4 Sr3.8'
_chemical_formula_weight         882.99
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.95409(35)
_cell_length_b                   5.58264(29)
_cell_length_c                   9.45199(48)
_cell_measurement_temperature    300
_cell_volume                     366.95(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    29.115
_exptl_crystal_density_diffrn    3.996
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        10.268
_pd_proc_ls_prof_wR_expected     9.724
_pd_proc_ls_prof_wR_factor       14.237
_pd_proc_number_of_points        5500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.464
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ca0p95Sr0p95SiO4-0p05Ce-0p05Li.cif
_cod_data_source_block           a
_cod_original_cell_volume        366.947(33)
_cod_original_sg_symbol_Hall
;
-P 2ac 2n
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum
;
Ca3.8 Ce0.2 Li0.2 O16 Si4 Sr3.8
;
_cod_database_code               4344468
Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their upconversion photoluminescence properties
Chang Sung Lim; Victor Atuchin; Aleksandr Aleksandrovsky; Maxim Molokeev; Aleksandr Oreshonkov; Journal of the American Ceramic Society 98 (2015) 3223–3230; doi:10.1111/jace.13739

data_1540575
_publ_section_title
;
 Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their
 upconversion photoluminescence properties
;
_journal_issue                   10
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              3223
_journal_page_last               3230
_journal_paper_doi               10.1111/jace.13739
_journal_volume                  98
_journal_year                    2015
_chemical_formula_moiety         'Ca Gd2 Mo4 O16'
_chemical_formula_sum            'Ca Gd2 Mo4 O16'
_chemical_formula_weight         997.35
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.22344(32)
_cell_length_b                   5.22344(32)
_cell_length_c                   11.50019(90)
_cell_measurement_temperature    300
_cell_volume                     313.77(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    103.437
_exptl_crystal_density_diffrn    5.262158
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        16.699
_pd_proc_ls_prof_wR_expected     16.746
_pd_proc_ls_prof_wR_factor       24.036
_pd_proc_number_of_points        3000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.435
_refine_ls_R_I_factor            5.10
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaGd2MoO44.cif
_cod_data_source_block           a
_cod_original_cell_volume        313.775(46)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Gd2 Mo4 O16
;
_cod_database_code               1540575
_cod_database_fobs_code          1540575
Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their upconversion photoluminescence properties
Chang Sung Lim; Victor Atuchin; Aleksandr Aleksandrovsky; Maxim Molokeev; Aleksandr Oreshonkov; Journal of the American Ceramic Society 98 (2015) 3223–3230; doi:10.1111/jace.13739

data_1540576
_publ_section_title
;
 Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their
 upconversion photoluminescence properties
;
_journal_issue                   10
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              3223
_journal_page_last               3230
_journal_paper_doi               10.1111/jace.13739
_journal_volume                  98
_journal_year                    2015
_chemical_formula_moiety         'Er0.20 Gd1.80 Mo4 O16, 4(Ca0.25)'
_chemical_formula_sum            'Ca Er0.2 Gd1.8 Mo4 O16'
_chemical_formula_weight         996.34
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.21601(27)
_cell_length_b                   5.21601(27)
_cell_length_c                   11.48750(76)
_cell_measurement_temperature    300
_cell_volume                     312.54(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    99.477
_exptl_crystal_density_diffrn    5.293626
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        17.466
_pd_proc_ls_prof_wR_expected     18.753
_pd_proc_ls_prof_wR_factor       24.851
_pd_proc_number_of_points        3000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.325
_refine_ls_R_I_factor            5.53
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaGd1p8MoO44_0p2Er.cif
_cod_data_source_block           a
_cod_original_cell_volume        312.538(39)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Er0.20 Gd1.80 Mo4 O16
;
_cod_database_code               1540576
_cod_database_fobs_code          1540576
Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their upconversion photoluminescence properties
Chang Sung Lim; Victor Atuchin; Aleksandr Aleksandrovsky; Maxim Molokeev; Aleksandr Oreshonkov; Journal of the American Ceramic Society 98 (2015) 3223–3230; doi:10.1111/jace.13739

data_1540577
_publ_section_title
;
 Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their
 upconversion photoluminescence properties
;
_journal_issue                   10
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              3223
_journal_page_last               3230
_journal_paper_doi               10.1111/jace.13739
_journal_volume                  98
_journal_year                    2015
_chemical_formula_moiety         'Er0.10 Gd1.70 Mo4 O16 Yb0.20, 4(Ca0.25)'
_chemical_formula_sum            'Ca Er0.1 Gd1.7 Mo4 O16 Yb0.2'
_chemical_formula_weight         998.50
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.21412(36)
_cell_length_b                   5.21412(36)
_cell_length_c                   11.48095(89)
_cell_measurement_temperature    300
_cell_volume                     312.13(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    97.695
_exptl_crystal_density_diffrn    5.315309
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        18.760
_pd_proc_ls_prof_wR_expected     19.799
_pd_proc_ls_prof_wR_factor       25.615
_pd_proc_number_of_points        3000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.294
_refine_ls_R_I_factor            5.24
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaGd1p7MoO44_0p1Er_0p2Yb.cif
_cod_data_source_block           a
_cod_original_cell_volume        312.133(50)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Er0.10 Gd1.70 Mo4 O16 Yb0.20
;
_cod_database_code               1540577
_cod_database_fobs_code          1540577
Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their upconversion photoluminescence properties
Chang Sung Lim; Victor Atuchin; Aleksandr Aleksandrovsky; Maxim Molokeev; Aleksandr Oreshonkov; Journal of the American Ceramic Society 98 (2015) 3223–3230; doi:10.1111/jace.13739

data_1540578
_publ_section_title
;
 Microwave sol-gel synthesis of CaGd2(MoO4)4:Er3+/Yb3+ phosphors and their
 upconversion photoluminescence properties
;
_journal_issue                   10
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              3223
_journal_page_last               3230
_journal_paper_doi               10.1111/jace.13739
_journal_volume                  98
_journal_year                    2015
_chemical_formula_moiety         'Er0.05 Gd1.50 Mo4 O16 Yb0.45, 4(Ca0.25)'
_chemical_formula_sum            'Ca Er0.05 Gd1.5 Mo4 O16 Yb0.45'
_chemical_formula_weight         1002.63
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.21103(41)
_cell_length_b                   5.21103(41)
_cell_length_c                   11.47435(93)
_cell_measurement_temperature    300
_cell_volume                     311.58(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    93.878
_exptl_crystal_density_diffrn    5.339693
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        17.763
_pd_proc_ls_prof_wR_expected     18.484
_pd_proc_ls_prof_wR_factor       25.786
_pd_proc_number_of_points        3000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_R_I_factor            3.72
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaGd1p5MoO44_0p05Er_0p45Yb.cif
_cod_data_source_block           a
_cod_original_cell_volume        311.584(55)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Er0.05 Gd1.50 Mo4 O16 Yb0.45
;
_cod_database_code               1540578
_cod_database_fobs_code          1540578
Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.
Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.; ACS combinatorial science 17 (2015) 671–681; doi:10.1021/acscombsci.5b00044

data_4513719
_publ_section_title
;
 Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to
 Discover Potent Antileishmanial Agents.
;
_journal_issue                   11
_journal_name_full               'ACS combinatorial science'
_journal_page_first              671
_journal_page_last               681
_journal_paper_doi               10.1021/acscombsci.5b00044
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C19 H20 O2 S'
_chemical_formula_weight         312.432
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2015-02-19
_audit_creation_method           SHELXL-97
_audit_update_record             2015-02-19
_cell_angle_alpha                90.000
_cell_angle_beta                 106.442(15)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.054(3)
_cell_length_b                   5.3498(6)
_cell_length_c                   20.105(3)
_cell_volume                     1656.1(5)
_refine_ls_R_factor_all          0.270
_cod_data_source_file            co5b00044_si_003.cif
_cod_data_source_block           AD_71
_cod_original_cell_volume        1656.1(4)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'S O2 C19 H20'
_cod_database_code               4513719
Efficient light-driven water oxidation catalyzed by a mononuclear cobalt(III) complex
Yukun Zhao; Junqi Lin; Yongdong Liu; Baochun Ma; Yong Ding; Mindong Chen; Chem.Commun. 51 (2015) 17309–; doi:10.1039/C5cc07448G

data_7118116
_publ_section_title
;
 Efficient light-driven water oxidation catalyzed by a mononuclear
 cobalt(III) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              17309
_journal_paper_doi               10.1039/C5cc07448G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C22 H18 Co N4 O4'
_chemical_formula_weight         461.330
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/cc1j3xbw
_audit_creation_date             2015-05-18
_audit_creation_method           Olex2
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                80.53(4)
_cell_angle_beta                 76.38(4)
_cell_angle_gamma                76.01(5)
_cell_formula_units_Z            1
_cell_length_a                   8.665(5)
_cell_length_b                   8.683(4)
_cell_length_c                   9.769(4)
_cell_volume                     688.6(6)
_refine_ls_R_factor_all          0.160
_cod_data_source_file            c5cc07448g2.cif
_cod_data_source_block           zhaoyk0512
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7118116
Crystal structure of tricalcium silicate from a Portland cement clinker and its application to quantitative XRD analysis
Mumme, W.G.; N. Jb. Miner. Mh 4 (1995) 145–160; doi:

data_1540704
_publ_section_title
;
 Crystal structure of tricalcium silicate from a Portland cement clinker
 and its application to quantitative XRD analysis
;
_journal_name_full               'N. Jb. Miner. Mh'
_journal_page_first              145
_journal_page_last               160
_journal_volume                  4
_journal_year                    1995
_chemical_formula_sum            'Ca3 O5 Si'
_chemical_name_mineral           Alite
_chemical_name_systematic        'Ca3 (Si O4) O'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.31
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.235
_cell_length_b                   7.073
_cell_length_c                   9.298
_cell_volume                     721.279
_citation_journal_id_ASTM        NJMMAW
_cod_data_source_file            C3S_Mumme_1995.cif
_cod_data_source_block           Mumme_C3S
_cod_original_cell_volume        721.2792
_cod_original_formula_sum        'Ca3 O5 Si1'
_cod_database_code               1540704
The superstructure of C3S from synchrotron and neutron powder diffraction and its role in quantitative phase analyses
de la Torre, A.G.; Bruque, S.; Campo, J.; Aranda, M.A.G.; Cement and Concrete Research 32 (2002) 1347–1356; doi:

data_1540705
_publ_section_title
;
 The superstructure of C3S from synchrotron and neutron powder diffraction
 and its role in quantitative phase analyses
;
_journal_name_full               'Cement and Concrete Research'
_journal_page_first              1347
_journal_page_last               1356
_journal_volume                  32
_journal_year                    2002
_chemical_formula_sum            'Ca3 O5 Si'
_chemical_name_mineral           Alite
_chemical_name_systematic        'Ca3 (Si O4) O'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.137
_cell_angle_gamma                90
_cell_formula_units_Z            36
_cell_length_a                   33.1078
_cell_length_b                   7.0355
_cell_length_c                   18.5211
_cell_volume                     4302.878
_citation_journal_id_ASTM        CCNRAI
_cod_data_source_file            C3S_DeLaTorre_2002.cif
_cod_data_source_block           DelaTorre_C3S
_cod_original_cell_volume        4302.877
_cod_original_formula_sum        'Ca3 O5 Si1'
_cod_database_code               1540705
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji; Acta Crystallographica Section B 71 (2015) 727–736; doi:10.1107/S2052520615022283

data_2107284
_publ_section_title
;
 Structure--property relationships in lithium superionic conductors having
 a Li~10~GeP~2~S~12~-type structure
;
_journal_coeditor_code           KC5021SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              727
_journal_page_last               736
_journal_paper_doi               10.1107/S2052520615022283
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'Li10.35 P1.65 S12 Si1.35'
_chemical_formula_sum            'Li10.35 P1.65 S12 Si1.35'
_chemical_formula_weight         545.641
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.64390(3)
_cell_length_b                   8.64390(3)
_cell_length_c                   12.50773(8)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    17
_cell_volume                     934.540(8)
_computing_publication_material
'Oishi, R. et. al., (2009). Nuc. Instrum. Methods Phys. Res. 600, 94-96.'
_computing_structure_refinement  Z-Rietveld
_diffrn_ambient_temperature      17
_diffrn_measured_fraction_theta_full 'not evaluated'
_diffrn_measurement_device_type  'iMateria at J-Parc'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.36 < lambda < 10.18 Ang'
_diffrn_source                   time-of-flight
_diffrn_source_type              J-Parc
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.9391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_pd_calc_method                  'Rietveld Refinement'
_iucr_refine_instructions_details
'Occupancy of Si1 and P1 is constrained at 0.675 and 0.325, respectively. '
_cod_data_source_file            kc5021sup1.cif
_cod_data_source_block           Li10.35Si1.35P1.65S12_at_17K
_cod_original_cell_volume        934.540(9)
_cod_original_sg_symbol_H-M      P4_2/nmc:1
_cod_database_code               2107284
_cod_database_fobs_code 2107284