(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) m293–m295; doi:10.1107/S1600536805000085

data_2205034
_publ_section_title
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 (18-Crown-6)potassium chlorochromate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m293
_journal_page_last               m295
_journal_paper_doi               10.1107/S1600536805000085
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K (C12 H24 O6)] [Cr Cl O3]'
_chemical_formula_moiety         'C12 H24 K O6 + , Cr Cl O3 -'
_chemical_formula_sum            'C12 H24 Cl Cr K O9'
_chemical_formula_weight         438.86
_chemical_name_systematic
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(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^O)potassium chlorochromate
;
_chemical_temperature_decomposition 440
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.113(2)
_cell_length_b                   15.692(2)
_cell_length_c                   16.806(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     3985.6(9)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Please provide missing information'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3465
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.153P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                1518
_reflns_number_total             3416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6410.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '440
(decomposed)'. The value '440 (decomposed)' was changed to '440'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '440
(decomposed)'. The value '440 (decomposed)' was changed to '440'.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3985.4(9)
_cod_database_code               2205034