Poly[[aqua(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')(μ~3~-2-nitro-5-sulfonatobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^)copper(II)] 4,4'-bipyridine hemisolvate]
Zhang, Zheyu; Acta Crystallographica Section E 65 (2009) m1272–m1273; doi:10.1107/S1600536809039294

data_2223846
_publ_section_title
;Poly[[aqua(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(\m~3~-2-nitro-5-sulfonatobenzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^)copper(II)]
 4,4'-bipyridine hemisolvate]
;
_journal_coeditor_code           HY2230
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1272
_journal_page_last               m1273
_journal_paper_doi               10.1107/S1600536809039294
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C7 H3 N O7 S) (C10 H8 N2) (H2 O)], 0.5C10 H8 N2'
_chemical_formula_moiety         'C17 H13 Cu N3 O8 S, 0.5(C10 H8 N2)'
_chemical_formula_sum            'C22 H17 Cu N4 O8 S'
_chemical_formula_weight         561.00
_chemical_name_systematic
;
Poly[[aqua(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(\m~3~-2-nitro-5-
sulfonatobenzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^)copper(II)]
4,4'-bipyridine hemisolvate]
;
_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                 92.738(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4549(17)
_cell_length_b                   11.0447(16)
_cell_length_c                   17.089(3)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.78
_cell_volume                     2159.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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'
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11892
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2560
_reflns_number_total             4260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2230.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_cell_volume        2159.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223846
_cod_database_fobs_code          2223846