Non-transient thermo-/photochromism of iodobismuthate hybrids directed by solvated metal cations.
Hao, Pengfei; Wang, Weipin; Shen, Junju; Fu, Yunlong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1847–1853; doi:10.1039/c9dt04818a

data_7703670
_publ_section_title
;
 Non-transient thermo-/photochromism of iodobismuthate hybrids directed by
 solvated metal cations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1847
_journal_page_last               1853
_journal_paper_doi               10.1039/c9dt04818a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H36 Bi O8 S8, Bi2 I9'
_chemical_formula_sum            'C16 H36 Bi3 I9 O8 S8'
_chemical_formula_weight         2381.97
_chemical_properties_physical    Heat-sensitive,Photo-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-09 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.222(6)
_cell_angle_beta                 69.979(6)
_cell_angle_gamma                78.914(6)
_cell_formula_units_Z            2
_cell_length_a                   11.958(3)
_cell_length_b                   15.817(4)
_cell_length_c                   16.280(5)
_cell_measurement_reflns_used    7407
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.42
_cell_volume                     2831.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.1519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    14.531
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.872
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_refine_diff_density_rms         0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         13522
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2368
_refine_ls_R_factor_gt           0.1541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+447.5368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3401
_refine_ls_wR_factor_ref         0.3981
_reflns_number_gt                7336
_reflns_number_total             14222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04818a3.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2831.1(13)
_cod_database_code               7703670