<i>catena</i>-Poly[4,4'-bipyridinium [bis(μ~3~-pyrazole-3,5-dicarboxylato-κ^5^<i>O</i>^5^,<i>N</i>^1^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3^)dicopper(II)]]
Dou, Qing-Qing; He, Yong-Ke; Zhang, Li-Tian; Han, Zheng-Bo; Acta Crystallographica Section E 63 (2007) m2908–m2909; doi:10.1107/S1600536807054864

data_2216578
_publ_section_title
;<i>catena</i>-Poly[4,4'-bipyridinium
 [bis(\m~3~-pyrazole-3,5-dicarboxylato-\k^5^<i>O</i>^5^,<i>N</i>^1^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3^)dicopper(II)]]
;
_journal_coeditor_code           HY2090
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2908
_journal_page_last               m2909
_journal_paper_doi               10.1107/S1600536807054864
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H10 N2) [Cu2 (C5 H N2 O4)2]'
_chemical_formula_moiety         'C10 H10 N2 2+, C10 H2 Cu2 N4 O8 2-'
_chemical_formula_sum            'C20 H12 Cu2 N6 O8'
_chemical_formula_weight         591.44
_chemical_name_systematic
;
catena-Poly[4,4'-bipyridinium [bis(\m~3~-pyrazole-3,5-dicarboxylato-
\k^5^O^5^,N^1^:N^2^,O^3^:O^3^)dicopper(II)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.862(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1582(18)
_cell_length_b                   6.3620(12)
_cell_length_c                   18.679(3)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.33
_cell_volume                     948.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3105
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.5535
_exptl_absorpt_correction_T_min  0.4158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.356
_refine_ls_extinction_coef       0.0249(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0338P)^2^+0.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2032
_reflns_number_total             2187
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2090.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216578
_cod_database_fobs_code          2216578