Di-μ-chlorido-bis[(2,2'-bipyridine-5,5'-dicarboxylic acid-κ^2^<i>N</i>,<i>N</i>')chloridocopper(II)] dimethylformamide tetrasolvate
Øien, Sigurd; Wragg, David Stephen; Lillerud, Karl Petter; Tilset, Mats; Acta Crystallographica Section E 69 (2013) m73–m74; doi:10.1107/S1600536812051422

data_2237382
_publ_section_title
;
 Di-\m-chlorido-bis[(2,2'-bipyridine-5,5'-dicarboxylic
 acid-\k^2^<i>N</i>,<i>N</i>')chloridocopper(II)] dimethylformamide
 tetrasolvate
;
_journal_coeditor_code           QK2049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m73
_journal_page_last               m74
_journal_paper_doi               10.1107/S1600536812051422
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 Cl4 (C12 H8 N2 O4)2], 4C3 H7 N O'
_chemical_formula_moiety         'C24 H16 Cl4 Cu2 N4 O8, 4(C3 H7 N O)'
_chemical_formula_sum            'C36 H44 Cl4 Cu2 N8 O12'
_chemical_formula_weight         1049.66
_chemical_name_systematic
;
Di-\m-chlorido-bis[(2,2'-bipyridine-5,5'-dicarboxylic
acid-\k^2^<i>N</i>,<i>N</i>')chloridocopper(II)] dimethylformamide
tetrasolvate
;
_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                83.171(6)
_cell_angle_beta                 73.903(6)
_cell_angle_gamma                68.332(6)
_cell_formula_units_Z            1
_cell_length_a                   8.917(5)
_cell_length_b                   11.030(6)
_cell_length_c                   12.179(7)
_cell_measurement_reflns_used    3373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.54
_cell_volume                     1069.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Materials Studio (Accelrys,
2010)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0259P)^2^+0.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                3969
_reflns_number_total             4824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        1069.4(11)
_cod_database_code               2237382
_cod_database_fobs_code          2237382