<i>catena</i>-Poly[bis[(2,2-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ~4~-1,2,4,5-benzenetetracarboxylato-κ^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^]
Xiao, Hong-Ping; Li, Xin-Hua; Yuan, Ji-Xin; Hu, Mao-Lin; Acta Crystallographica Section C 60 (2004) m63–m64; doi:10.1107/S0108270103028907

data_2013883
_publ_section_title
<i>catena</i>-Poly[bis[(2,2-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m~4~-1,2,4,5-benzenetetracarboxylato-\k^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^]
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m63
_journal_page_last               m64
_journal_paper_doi               10.1107/S0108270103028907
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C10 H2 O8) (C10 H8 N2)2]'
_chemical_formula_moiety         'C30 H18 Cu2 N4 O8'
_chemical_formula_sum            'C15 H9 Cu N2 O4'
_chemical_formula_weight         689.56
_chemical_name_systematic
;
catena-Poly[bis[(2,2-bipyridine-\k^2^N,N')cobalt(II)]-\m-1,2,4,5-
benzenetetracarboxylato-\k^4^O^1^:O^2^:O^3^:O^4^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 104.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2794(7)
_cell_length_b                   12.5009(12)
_cell_length_c                   14.4436(14)
_cell_measurement_reflns_used    532
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.37
_cell_volume                     1275.2(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9055
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0367P)^2^+1.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2179
_reflns_number_total             2263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1144.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013883
_cod_database_fobs_code          2013883