μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[aqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')copper(II)] bis(hydrogen squarate)
Reinoso, Santiago; Vitoria, Pablo; San Felices, Leire; Lezama, Luis; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 61 (2005) m1677–m1679; doi:10.1107/S1600536805024165

data_2206630
_publ_section_title
;\m-Oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[aqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 bis(hydrogen squarate)
;
_journal_coeditor_code           BT6702
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1677
_journal_page_last               m1679
_journal_paper_doi               10.1107/S1600536805024165
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C2 O4) (C10 H8 N2)2 (H2 O)2] (C4 H O4)2'
_chemical_formula_moiety         'C22 H20 Cu2 N4 O6 2+, 2C4 H O4 -'
_chemical_formula_sum            'C30 H22 Cu2 N4 O14'
_chemical_formula_weight         789.62
_chemical_name_systematic
;
\m-Oxalato-\k^4^O^1^,O^2^:O^1'^,O^2'^-bis[aqua(2,2'-bipyridyl-
\k^2^N,N')copper(II)] bis(hydrogen squarate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.049(10)
_cell_angle_beta                 94.860(11)
_cell_angle_gamma                109.283(12)
_cell_formula_units_Z            2
_cell_length_a                   8.0147(12)
_cell_length_b                   9.2276(12)
_cell_length_c                   21.728(2)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.5
_cell_volume                     1507.8(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99.2 (Beurskens et al., 1999)'
_diffrn_detector_area_resol_mean '1024 \\times 1024 with blocks 2 \\times 2'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_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  0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14798
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.84306
_exptl_absorpt_correction_T_min  0.71925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.764
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0416
_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^)+(0.028P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3850
_reflns_number_total             8613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6702.cif
_cod_data_source_block           I
_cod_original_cell_volume        1507.9(4)
_cod_database_code               2206630
_cod_database_fobs_code          2206630