Dimorphic (Ba[GaCl(4)](2))(3).2C(6)H(6): a case of coordination extremes.
Lindsjö, Martin; Fischer, Andreas; Kloo, Lars; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1467–1469; doi:10.1039/b912154b

data_7024175
_publ_section_title
;
 Dimorphic (Ba[GaCl(4)](2))(3).2C(6)H(6): a case of coordination extremes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1467
_journal_page_last               1469
_journal_paper_doi               10.1039/b912154b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'Ba Cl8 Ga2, 4/3(C6 H6)'
_chemical_formula_sum            'C8 H8 Ba Cl8 Ga2'
_chemical_formula_weight         664.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2008-10-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   13.955(5)
_cell_length_b                   13.955(5)
_cell_length_c                   33.13(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.2
_cell_volume                     5587(3)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            13200
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         4.5
_exptl_absorpt_coefficient_mu    4.570
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2790
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+174.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                1908
_reflns_number_total             2435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b912154b.txt
_cod_data_source_block           I
_cod_depositor_comments
;

2018-12-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H24 Ba3 Cl24 Ga6'
_cod_original_formula_weight         1993.54
_cod_original_formula_moiety         '3(Ba Cl8 Ga2), 4(C6 H6)'
_cod_original_formula_units_Z            3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7024175