μ-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate) dimethylformamide disolvate monohydrate
Boyko, Alexander N.; Haukka, Matti; Golenya, Irina A.; Pavlova, Svetlana V.; Usenko, Natalia I.; Acta Crystallographica Section E 66 (2010) m1101–m1102; doi:10.1107/S1600536810031569

data_2227698
_publ_section_title
;
 \m-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate)
 dimethylformamide disolvate monohydrate
;
_journal_coeditor_code           JH2192
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1101
_journal_page_last               m1102
_journal_paper_doi               10.1107/S1600536810031569
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C2 O4) (C10 H8 N2)4] (Cl O4)2 , 2C3 H7 N O , H2 O'
_chemical_formula_moiety
'C42 H32 Cu2 N8 O4, 2(C3 H7 N O), 2(Cl O4), H2 O'
_chemical_formula_sum            'C48 H48 Cl2 Cu2 N10 O15'
_chemical_formula_weight         1202.94
_chemical_name_systematic
;
\m-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate) dimethylformamide
disolvate monohydrate
;
_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                97.928(3)
_cell_angle_beta                 99.565(2)
_cell_angle_gamma                91.924(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6872(5)
_cell_length_b                   11.0080(8)
_cell_length_c                   12.2449(5)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.34
_cell_volume                     1273.16(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_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    0.0422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10051
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0663P)^2^+2.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3955
_reflns_number_total             4993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2192.cif
_cod_data_source_block           I
_cod_original_cell_volume        1273.16(12)
_cod_database_code               2227698
_cod_database_fobs_code          2227698