Synthesis of Aluminosilicates Containing a Ba(Sr)-O-Al-O-Si Arrangement of Natural Feldspar Mineral.
Drąg-Jarząbek, Anna; Petrus, Rafał; Sobota, Piotr; Inorganic chemistry 55 (2016) 9524–9527; doi:10.1021/acs.inorgchem.6b01900

data_4349096
_publ_section_title
;
 Synthesis of Aluminosilicates Containing a Ba(Sr)-O-Al-O-Si Arrangement
 of Natural Feldspar Mineral.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9524
_journal_page_last               9527
_journal_paper_doi               10.1021/acs.inorgchem.6b01900
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C112 H104 Al2 Ba O12 Si4, 3(C7 H8)'
_chemical_formula_sum            'C133 H128 Al2 Ba O12 Si4'
_chemical_formula_weight         2222.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.46(2)
_cell_angle_beta                 85.33(2)
_cell_angle_gamma                86.80(2)
_cell_formula_units_Z            2
_cell_length_a                   11.227(4)
_cell_length_b                   14.518(4)
_cell_length_c                   35.949(9)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.7688
_cell_measurement_theta_min      2.7004
_cell_volume                     5829(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45009
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.768
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         30471
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21844
_reflns_number_total             30471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01900_si_001.cif
_cod_data_source_block           3
_cod_database_code               4349096
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              820
_shelx_hkl_checksum              68467