(4-Bromobenzo-18-crown-6)potassium chlorochromate
Kotlyar, Sergei A.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Pluzhnik-Gladyr, Sergei M.; Kiriyak, Andrey V.; Chuprin, Gennady N.; Kamalov, Gerbert L.; Acta Crystallographica Section E 62 (2006) m120–m122; doi:10.1107/S1600536805039796

data_2207825
_publ_section_title
;
 (4-Bromobenzo-18-crown-6)potassium chlorochromate
;
_journal_coeditor_code           LH6551
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m120
_journal_page_last               m122
_journal_paper_doi               10.1107/S1600536805039796
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[K (C16 H23 Br O6)] [Cr Cl O3]'
_chemical_formula_moiety         'C16 H23 Br K O6 +, Cl Cr O3 -'
_chemical_formula_sum            'C16 H23 Br Cl Cr K O9'
_chemical_formula_weight         565.79
_chemical_name_systematic
;
(18-bromo-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-
benzohexaoxacyclooctadecine)potassium chlorotrioxochromate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.676(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.102(3)
_cell_length_b                   14.930(4)
_cell_length_c                   13.552(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2238.8(10)
_computing_cell_refinement       'P3 '
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \w--2\q
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4083
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_correction_T_min  0.3515
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.995
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1318P)^2^+1.9879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                2598
_reflns_number_total             3875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6551.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207825
_cod_database_fobs_code          2207825