A copper(II)‒pyrazole complex cation with f̱ øverline 3 imposed symmetry
Otieno, Tom; Blanton, Jaime R.; Hatfield, M. Jason; Asher, Sherry L.; Parkin, Sean; Acta Crystallographica Section C 58 (2002) m182–m185; doi:10.1107/S010827010200152X

data_2012545
_publ_section_title
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 A copper(II)--pyrazole complex cation with f&#x0331; \/overline 3
 imposed symmetry
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m182
_journal_page_last               m185
_journal_paper_doi               10.1107/S010827010200152X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C3 H4 N2)6] (P F6)1.29 (Cl O4)0.71'
_chemical_formula_moiety
'C18 H24 Cu N12 2+ , 1.29P F6 - , 0.714Cl O4 -'
_chemical_formula_sum            'C18 H24 Cl0.714 Cu F7.716 N12 O2.86 P1.29'
_chemical_formula_weight         729.90
_chemical_name_systematic
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hexakis(pyrazole-N^2^)copper(II) hexafluorophosphate perchlorate
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.9950(10)
_cell_length_b                   9.9950(10)
_cell_length_c                   8.0520(10)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     696.63(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL97 and local procedures'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  .030
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4132
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  .685
_exptl_absorpt_correction_T_min  .623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             369
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .27
_refine_diff_density_min         -.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .092
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                967
_reflns_number_total             1072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1038.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2012545
_cod_database_fobs_code          2012545