Di-μ-chlorido-bis[dichlorido(3,3',5,5'-tetramethyl-4,4'-bipyrazol-1-ium-κ<i>N</i>^2'^)copper(II)] dihydrate
Kurawa, Mukhtar A.; Adams, Christopher J.; Orpen, A. Guy; Acta Crystallographica Section E 64 (2008) m1053–m1054; doi:10.1107/S1600536808022605

data_2219146
_publ_section_title
;Di-\m-chlorido-bis[dichlorido(3,3',5,5'-tetramethyl-4,4'-bipyrazol-1-ium-\k<i>N</i>^2'^)copper(II)]
 dihydrate
;
_journal_coeditor_code           RN2046
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1053
_journal_page_last               m1054
_journal_paper_doi               10.1107/S1600536808022605
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Cl6 (C10 H15 N4)2], 2H2 O'
_chemical_formula_sum            'C20 H34 Cl6 Cu2 N8 O2'
_chemical_formula_weight         758.35
_chemical_name_systematic
;
Di-\m-chlorido-bis[dichlorido(3,3',5,5'-
tetramethyl-4,4'-bipyrazol-1-ium-\kN^2'^)copper(II)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4385(9)
_cell_angle_beta                 108.4401(9)
_cell_angle_gamma                110.2613(8)
_cell_formula_units_Z            1
_cell_length_a                   8.2837(4)
_cell_length_b                   10.5907(6)
_cell_length_c                   10.9058(6)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.43
_cell_volume                     792.70(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8466
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.787316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.3154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                3242
_reflns_number_total             3609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2046.cif
_cod_data_source_block           I
_cod_database_code               2219146
_cod_database_fobs_code          2219146