Bis[μ-3,5-bis(2-pyridyl)pyrazolato]bis(hydrogensulfato)dicopper(II) methanol disolvate
Mishima, Akio; Fuyuhiro, Akira; Kumagai, Hitoshi; Kawata, Satoshi; Acta Crystallographica Section E 67 (2011) m1523–m1524; doi:10.1107/S1600536811038700

data_2232247
_publ_section_title
;
 Bis[\m-3,5-bis(2-pyridyl)pyrazolato]bis(hydrogensulfato)dicopper(II)
 methanol disolvate
;
_journal_coeditor_code           GK2397
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1523
_journal_page_last               m1524
_journal_paper_doi               10.1107/S1600536811038700
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C13 H9 N4)2 (H O4 S)2], 2C H4 O'
_chemical_formula_moiety         'C26 H20 Cu2 N8 O8 S2, 2(C H4 O)'
_chemical_formula_sum            'C28 H28 Cu2 N8 O10 S2'
_chemical_formula_weight         827.82
_chemical_name_common
;
Bis[3,5-bis(2-pyridyl)pyrazol]-<i>trans</i>-bishydrogensulfato-dicopper(II)
dimethanol solvate
;
_chemical_name_systematic
;
Bis[\m-3,5-bis(2-pyridyl)pyrazolato]bis(hydrogensulfato)dicopper(II) methanol
disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.2044(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.0909(3)
_cell_length_b                   16.0581(6)
_cell_length_c                   15.6579(7)
_cell_measurement_reflns_used    14158
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.36
_cell_volume                     1525.16(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID-AUTO(Rigaku, 2002)'
_computing_molecular_graphics    'CrystalStructure  (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure  (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16136
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             844.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.8810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3262
_reflns_number_total             2470
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            gk2397.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232247
_cod_database_fobs_code          2232247