A dicationic gallium‒oxo‒hydroxide cage compound
Swenson, Dale C.; Dagorne, Samuel; Jordan, Richard F.; Acta Crystallographica Section C 56 (2000) 1213–1215; doi:10.1107/S0108270100009902

data_2011413
_publ_section_title
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 A dicationic gallium--oxo--hydroxide cage compound
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1213
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270100009902
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ga12 C12 H42 O14] (C24 F20 B1)2, 2C6 H5 Cl, 2H2 O'
_chemical_formula_moiety
'C12 H42 Ga12 O14 2+, 2C24 F20 B1 1-, 2C6 H5 Cl, 2H2 O'
_chemical_formula_sum            'C72 H56 B2 Cl2 F40 Ga12 O16'
_chemical_formula_weight         2866.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                101.98(2)
_cell_angle_beta                 106.91(2)
_cell_angle_gamma                83.71(2)
_cell_formula_units_Z            1
_cell_length_a                   13.532(3)
_cell_length_b                   15.223(5)
_cell_length_c                   12.755(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      11.2
_cell_volume                     2455.7(12)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .1094
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        15.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  .540
_exptl_absorpt_correction_T_min  .329
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         .55
_refine_diff_density_min         -.76
_refine_ls_extinction_coef       .0029(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .132
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                4561
_reflns_number_total             8067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1603.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2455.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011413
_cod_database_fobs_code          2011413