Supramolecular adduct of tetrachlorogallate with cucurbituril: (H~7~O~3~)~4~[GaCl~4~]~2~Cl~2~·C~36~H~36~N~24~O~12~·2H~2~O
Virovets, Alexander V.; Samsonenko, Denis G.; Sokolov, Maxim N.; Fedin, Vladimir P.; Acta Crystallographica Section E 57 (2001) m33–m34; doi:10.1107/S1600536800019498

data_2200062
_publ_section_title
;
 Supramolecular adduct of tetrachlorogallate with cucurbituril:
 (H~7~O~3~)~4~[GaCl~4~]~2~Cl~2~&#x00B7;C~36~H~36~N~24~O~12~&#x00B7;2H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m33
_journal_page_last               m34
_journal_paper_doi               10.1107/S1600536800019498
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'(H7 O3)4[Ga Cl4]2 Cl2, C36 H36 N24 O12, 2H2 O'
_chemical_formula_moiety
'4H7 O3 1+, 2Ga Cl4 1-, 2Cl 1-, C36 H36 N24 O12, 2H2 O'
_chemical_formula_structural
'(H7 O3)4 (Ga Cl4)2 Cl2 . C36 H36 N24 O12 . 2(H2 O)'
_chemical_formula_sum            'C36 H68 Cl10 Ga2 N24 O26'
_chemical_formula_weight         1747.08
_chemical_name_common            none
_chemical_name_systematic
;
Tetrakis(hydroxonium) bis(tetrachlorogallate) dichloride
cucurbituril decahydrate
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5665(10)
_cell_length_b                   16.7800(9)
_cell_length_c                   25.0342(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      16
_cell_volume                     6959.2(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1998)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'local program'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0397
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4092
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  .778
_exptl_absorpt_correction_T_min  .531
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         .835
_refine_diff_density_min         -.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1074P)^2^+10.4226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .183
_reflns_number_gt                3008
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6021.cif
_cod_data_source_block           1
_cod_database_code               2200062
_cod_database_fobs_code          2200062