Synthesis, structure and photoluminescence properties of amine-templated open-framework bismuth sulfates
Marri, Subba R.; Behera, J.N.; Journal of Solid State Chemistry 210 (2014) 15–21; doi:10.1016/j.jssc.2013.10.032

data_1562474
_publ_section_title
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 Synthesis, structure and photoluminescence properties of amine-templated
 open-framework bismuth sulfates
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_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              15
_journal_page_last               21
_journal_paper_doi               10.1016/j.jssc.2013.10.032
_journal_volume                  210
_journal_year                    2014
_chemical_formula_moiety         'C16 H48 Bi4 N8 O44 S10'
_chemical_formula_sum            'C16 H48 Bi4 N8 O44 S10'
_chemical_formula_weight         2213.14
_chemical_name_common            'Three-dimensioanl Bismuth sulfate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8449(9)
_cell_length_b                   19.3547(9)
_cell_length_c                   13.2108(6)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.7461
_cell_measurement_theta_min      0.4445
_cell_volume                     5071.3(4)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXTLCIF-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50793
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    14.381
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_absorpt_process_details   'SADABS Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.556
_refine_diff_density_min         -2.731
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         15469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                11558
_reflns_number_total             15469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-210-15.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562474