(Benzo-18-crown-6)potassium chlorochromate(VI)
Kotlyar, S. A.; Zubatyuk, R. I.; Shishkin, O. V.; Kiriyak, A. V.; Pluzhnik-Gladyr, S. M.; Kamalov, G. L; Acta Crystallographica Section E 62 (2006) m1790–m1792; doi:10.1107/S1600536806025360

data_2209931
_publ_section_title
;
 (Benzo-18-crown-6)potassium chlorochromate(VI)
;
_journal_coeditor_code           LH2117
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1790
_journal_page_last               m1792
_journal_paper_doi               10.1107/S1600536806025360
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[K (C16 H24 O6)] [Cr Cl O3]'
_chemical_formula_moiety         'C16 H24 Cl Cr K O9'
_chemical_formula_sum            'C16 H24 Cl Cr K O9'
_chemical_formula_weight         486.9
_chemical_name_common
;
(Benzo-18-crown-6)potassium chlorochromate
;
_chemical_name_systematic
;
(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-
benzohexaoxacyclooctadecine)potassium chlorochromate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8744(12)
_cell_length_b                   7.8637(10)
_cell_length_c                   16.562(2)
_cell_measurement_reflns_used    8193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7741
_cell_measurement_theta_min      2.5631
_cell_volume                     2067.5(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'please specify'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15472
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         34.72
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.367
_refine_ls_abs_structure_details 'Flack (1983), 2634 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                5979
_reflns_number_total             7230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        2067.4(4)
_cod_database_code               2209931
_cod_database_fobs_code          2209931