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_7024176
_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
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2008-10-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.142(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   24.271(3)
_cell_length_b                   14.0021(9)
_cell_length_c                   19.270(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      5.4
_cell_volume                     6446.5(14)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35612
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    5.28
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'HABITUS (Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3720.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0436P)^2^+105.1950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                4943
_reflns_number_total             7365
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            b912154b.txt
_cod_data_source_block           II
_cod_depositor_comments
;

2018-09-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     'Ba3 Cl24 Ga6, 4(C6 H6)'
_cod_original_formula_sum        'C24 H24 Ba3 Cl24 Ga6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1993.54
_cod_database_code               7024176