<i>trans</i>-Bis(perchlorato-κ<i>O</i>)tetrakis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)
Edelmann, Frank T.; Kaufmann, Dieter E.; Blaurock, Steffen; Wagner, Thomas; Zapol'skii, Viktor; Acta Crystallographica Section E 64 (2008) m1315–; doi:10.1107/S1600536808030080

data_2219509
_publ_section_title
<i>trans</i>-Bis(perchlorato-\k<i>O</i>)tetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)
_journal_coeditor_code           BT2785
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1315
_journal_paper_doi               10.1107/S1600536808030080
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (Cl O4)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C12 H16 Cl2 Cu N8 O8'
_chemical_formula_sum            'C12 H16 Cl2 Cu N8 O8'
_chemical_formula_weight         534.77
_chemical_name_systematic
;
<i>trans</i>-Bis(perchlorato-\kO)tetrakis(1H-pyrazole-\kN^2^)copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.946(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1537(11)
_cell_length_b                   9.9483(5)
_cell_length_c                   15.7414(12)
_cell_measurement_reflns_used    16684
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.59
_cell_volume                     2009.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9046
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.7635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2518
_reflns_number_total             2687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2785.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219509
_cod_database_fobs_code          2219509