Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile disolvate
Goodman, M. Scott; Goodman, Margaret A.; Kovalevsky, Andrey Y.; Nazarenko, Alexander Y.; Pope, Donald; Acta Crystallographica Section C 62 (2006) m30–m32; doi:10.1107/S0108270105041661

data_2014381
_publ_section_title
;
 Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II)
 bis(perchlorate) acetonitrile disolvate
;
_journal_coeditor_code           SF1025
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m30
_journal_page_last               m32
_journal_paper_doi               10.1107/S0108270105041661
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C22 H18 N6)2] (Cl O4)2, 2C2 H3 N'
_chemical_formula_moiety         'C44 H36 Cu N12 2+, 2Cl O4 -, 2C2 H3 N'
_chemical_formula_sum            'C48 H42 Cl2 Cu N14 O8'
_chemical_formula_weight         1077.40
_chemical_name_systematic
;Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II)
 bis(perchlorate) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.9490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3652(2)
_cell_length_b                   16.3372(3)
_cell_length_c                   14.0065(3)
_cell_measurement_reflns_used    20256
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2444.62(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34957
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0099(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+2.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                4998
_reflns_number_total             5606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf1025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014381
_cod_database_fobs_code          2014381