A copper(II)–oxalate compound resulting from the fixation of carbon dioxide: μ-oxalato-bis[bis(1-benzyl-1<i>H</i>-pyrazole)(trifluoromethanesulfonato)copper(II)]
Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza; Acta Crystallographica Section E 61 (2005) m1904–m1906; doi:10.1107/S160053680502739X

data_2207074
_publ_section_title
;A copper(II)--oxalate compound resulting from the fixation of carbon dioxide:
 \m-oxalato-bis[bis(1-benzyl-1<i>H</i>-pyrazole)(trifluoromethanesulfonato)copper(II)]
;
_journal_coeditor_code           TK6256
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1904
_journal_page_last               m1906
_journal_paper_doi               10.1107/S160053680502739X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C F3 O3 S)2 (C2 O4) (C10 H10 N2)4]'
_chemical_formula_moiety         'C44 H40 Cu2 F6 N8 O10 S2'
_chemical_formula_sum            'C44 H40 Cu2 F6 N8 O10 S2'
_chemical_formula_weight         1146.05
_chemical_name_systematic
;
\m-oxalato-1\k^2^O^1^,O^2^:2\k^2^O^1'^,O^2'^-bis[bis(1-benzyl-1H-pyrazole-
\kN^2^)(trifluoromethanesulfonato-\kO)copper(II)]
;
_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           SHELXL97
_cell_angle_alpha                87.389(4)
_cell_angle_beta                 75.577(4)
_cell_angle_gamma                65.539(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8432(5)
_cell_length_b                   11.0190(5)
_cell_length_c                   11.4895(5)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.5
_cell_volume                     1207.60(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.018
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12405
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.033
_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^)+(0.0818P)^2^+0.5052P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                3841
_reflns_number_total             4166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6256.cif
_cod_data_source_block           I
_cod_database_code               2207074
_cod_database_fobs_code          2207074