Bis(μ-3-carboxy-2-oxidobenzoato)-κ^3^O^1^,<i>O</i>^2^:<i>O</i>^3^;κ^3^<i>O</i>^3^:O^1^,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Gao, Jing; Zhu, Bao-Yong; Cui, De-Liang; Acta Crystallographica Section E 65 (2009) m4–m5; doi:10.1107/S1600536808039913

data_2220441
_publ_section_title
Bis(\m-3-carboxy-2-oxidobenzoato)-\k^3^O^1^,<i>O</i>^2^:<i>O</i>^3^;\k^3^<i>O</i>^3^:O^1^,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
_journal_coeditor_code           CI2713
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m4
_journal_page_last               m5
_journal_paper_doi               10.1107/S1600536808039913
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H4 O5) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C18 H14 Cu N2 O6'
_chemical_formula_sum            'C18 H14 Cu N2 O6'
_chemical_formula_weight         417.85
_chemical_name_systematic
;
Bis(\m-3-carboxy-2-oxidobenzoato)-
\k^3^O^1^,<i>O</i>^2^:<i>O</i>^3^;\k^3^<i>O</i>^3^:O^1^,<i>O</i>^2^-
bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')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
_cell_angle_alpha                66.812(5)
_cell_angle_beta                 68.070(5)
_cell_angle_gamma                89.269(5)
_cell_formula_units_Z            2
_cell_length_a                   8.354(5)
_cell_length_b                   10.635(5)
_cell_length_c                   11.038(5)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.11
_cell_volume                     825.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0284P)^2^+0.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                2989
_reflns_number_total             3686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2713.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2017-07-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C36 H28 Cu2 N4 O12'
_cod_original_formula_iupac      '[Cu2 (C8 H4 O5)2 (C10 H8 N2)2 (H2 O)2]'
_cod_original_formula_sum        'C36 H28 Cu2 N4 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     835.70
_cod_database_code               2220441
_cod_database_fobs_code          2220441