Structural insights into T<sub>2</sub>-cluster-containing chalcogenides with vertex-, edge- and face-sharing connection modes of NaQ<sub>6</sub> ligands: Na<sub>3</sub>ZnM<sup>III</sup>Q<sub>4</sub> (M<sup>III</sup> = In, Ga; Q = S, Se).
Chen, Ruijiao; Wu, Xiaowen; Su, Zhi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15538–15544; doi:10.1039/c8dt03281e

data_7047700
_publ_section_title
;
 Structural insights into T<sub>2</sub>-cluster-containing chalcogenides
 with vertex-, edge- and face-sharing connection modes of NaQ<sub>6</sub>
 ligands: Na<sub>3</sub>ZnM<sup>III</sup>Q<sub>4</sub> (M<sup>III</sup> =
 In, Ga; Q = S, Se).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15538
_journal_page_last               15544
_journal_paper_doi               10.1039/c8dt03281e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Ga Na3 Se4 Zn'
_chemical_formula_weight         519.90
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.481(7)
_cell_length_b                   13.481(7)
_cell_length_c                   19.26(2)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      3.01
_cell_volume                     3500(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9810
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    22.511
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.000135(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0184P)^2^+25.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                709
_reflns_number_total             1015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03281e2.cif
_cod_data_source_block           232
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047699--7047702.cif.
;
_cod_original_cell_volume        3500(5)
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7047700