Bis[bis(1<i>H</i>-pyrazol-1-yl)methane-κ^2^<i>N</i>^2^,<i>N</i>^2'^](formato-κ^2^<i>O</i>,<i>O</i>')copper(II) perchlorate
Cai-Juan Zhao; Rui-Feng Zhang; Acta Crystallographica, Section E 67 (2011) m1486–m1486; doi:10.1107/S1600536811039675

data_2231795
_publ_section_title
;
 Bis[bis(1<i>H</i>-pyrazol-1-yl)methane-\k^2^<i>N</i>^2^,<i>N</i>^2'^](formato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 perchlorate
;
_journal_coeditor_code           JH2326
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1486
_journal_page_last               m1486
_journal_paper_doi               10.1107/S1600536811039675
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C H O2) (C7 H8 N4)2] Cl O4'
_chemical_formula_moiety         'C15 H17 Cu N8 O2 +, Cl O4 -'
_chemical_formula_sum            'C15 H17 Cl Cu N8 O6'
_chemical_formula_weight         504.36
_chemical_name_systematic
;
Bis[bis(1<i>H</i>-pyrazol-1-yl)methane-\k^2^<i>N</i>^2^,<i>N</i>^2'^](formato-
\k^2^<i>O</i>,<i>O</i>')copper(II) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.031(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0458(19)
_cell_length_b                   14.816(3)
_cell_length_c                   12.273(2)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.17
_cell_volume                     1983.6(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9920
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.767505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.624
_refine_ls_extinction_coef       0.0099(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0990P)^2^+1.4485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                2334
_reflns_number_total             3439
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2326.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231795
_cod_database_fobs_code          2231795