<i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-(dihydrogen benzene-1,2,4,5-tetracarboxylato)-κ^2^<i>O</i>^1^:<i>O</i>^4^]
Hu, Mao-Lin; Xiao, Hong-Ping; Wang, Shun; Li, Xin-Hua; Acta Crystallographica Section C 59 (2003) m454–m455; doi:10.1107/S0108270103021097

data_2013670
_publ_section_title
;<i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-(dihydrogen
 benzene-1,2,4,5-tetracarboxylato)-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m454
_journal_page_last               m455
_journal_paper_doi               10.1107/S0108270103021097
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C10 H4 O8) (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H12 Cu N2 O8'
_chemical_formula_sum            'C22 H12 Cu N2 O8'
_chemical_formula_weight         495.88
_chemical_name_systematic
;
catena-Poly[(\m-dihydrogen-1,2,4,5-benzenetetracarboxylato-1:2\k^2^O^1^:O^3^)
(1,10-phenanthroline-\k^2^N,N')copper(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.119(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.718(5)
_cell_length_b                   14.292(7)
_cell_length_c                   12.192(6)
_cell_measurement_reflns_used    596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.55
_cell_volume                     1832.5(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Make Model 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  0.036
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5730
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.67(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 in SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.041
_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^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                1567
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

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_cell_volume        1832.5(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013670
_cod_database_fobs_code          2013670