([1.5]Dibenzo-18-crown-6)potassium chlorochromate
Kotlyar, Sergei A.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Chuprin, Gennady N.; Kiriyak, Andrey V.; Kamalov, Gerbert L.; Acta Crystallographica Section E 61 (2005) m2163–m2165; doi:10.1107/S1600536805030151

data_2206962
_publ_section_title
;
 ([1.5]Dibenzo-18-crown-6)potassium chlorochromate
;
_journal_coeditor_code           HB6269
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2163
_journal_page_last               m2165
_journal_paper_doi               10.1107/S1600536805030151
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K (C20 H24 O6)] [Cr Cl O3]'
_chemical_formula_moiety         'C20 H24 Cl Cr K O9'
_chemical_formula_structural     'K + , C20 H24 O6 , Cr Cl O3 -'
_chemical_formula_sum            'C20 H24 Cl Cr K O9'
_chemical_formula_weight         534.94
_chemical_melting_point          417
_chemical_name_common
;
([1.5]Dibenzo-18-crown-6-\k^6^)potassium chlorochromate
;
_chemical_name_systematic
;
(6,7,9,10,12,13,15,16-
octahydrodibenzo[b,e][1,4,7,10,13,16] hexaoxacyclooctadecine)potassium
chlorochromate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.34(3)
_cell_angle_beta                 94.11(2)
_cell_angle_gamma                113.05(2)
_cell_formula_units_Z            2
_cell_length_a                   10.139(3)
_cell_length_b                   10.649(4)
_cell_length_c                   12.138(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1192.3(7)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Siemens P3/PC'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4317
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1033P)^2^+1.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                2703
_reflns_number_total             4067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6269.cif
_cod_data_source_block           IV
_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_database_code               2206962
_cod_database_fobs_code          2206962