Bis[tris(1-pyrazolyl)methane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II) dichloride methanol disolvate
Silva, Telma F. S.; Martins, Luisa M. D. R.; Guedes da Silva, M. Fatima C.; Pombeiro, Armando J. L.; Acta Crystallographica Section E 63 (2007) m1979–m1979; doi:10.1107/S1600536807024671

data_2214112
_publ_section_title
;
 Bis[tris(1-pyrazolyl)methane-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
 dichloride methanol disolvate
;
_journal_coeditor_code           CF2103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1979
_journal_page_last               m1979
_journal_paper_doi               10.1107/S1600536807024671
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H10 N6)2] Cl2 , 2C H4 O'
_chemical_formula_moiety         'C20 H20 Cu N12 2+ , 2Cl - , 2C H4 O'
_chemical_formula_sum            'C22 H28 Cl2 Cu N12 O2'
_chemical_formula_weight         627.00
_chemical_name_systematic
;
Bis[tris(1-pyrazolyl)methane-\k^3^N,N',N'']copper(II) dichloride 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                90.00
_cell_angle_beta                 91.574(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5069(13)
_cell_length_b                   10.4307(16)
_cell_length_c                   16.101(3)
_cell_measurement_reflns_used    829
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.53
_cell_volume                     1428.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.338
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1871
_reflns_number_total             2497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214112
_cod_database_fobs_code          2214112