<i>catena</i>-Poly[[μ-1,2-di-4-pyridylethylene-κ^2^<i>N</i>,<i>N</i>'-[aqua(2-sulfonatobenzoato-κ^2^<i>O</i>,<i>O</i>')copper(II)]] <i>N</i>,<i>N</i>-dimethylformamide]<i></i>
Hong-Ping Xiao; Qian Shi; Ya-Qian Cheng; Acta Crystallographica Section E 61 (2005) m907–m909; doi:10.1107/S1600536805011475

data_2205690
_publ_section_title
;<i>catena</i>-Poly[[\m-1,2-di-4-pyridylethylene-\k^2^<i>N</i>,<i>N</i>'-[aqua(2-sulfonatobenzoato-\k^2^<i>O</i>,<i>O</i>')copper(II)]]
 <i>N</i>,<i>N</i>-dimethylformamide]<i></i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m907
_journal_page_last               m909
_journal_paper_doi               10.1107/S1600536805011475
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C12 H8 N2) (C7 H4 S O5) (H2 O)] , C3 H7 N O'
_chemical_formula_moiety         'C19 H16 Cu N2 O6 S , C3 H7 N O'
_chemical_formula_sum            'C22 H23 Cu N3 O7 S'
_chemical_formula_weight         537.03
_chemical_name_systematic
;
catena-Poly[[\m-1,2-di-4-pyridylethylene-\k^2^N,N'-[aqua(2-sulfonatobenzoato-
\k^2^O,O')copper(II)]] N,N-dimethylformamide]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3586(19)
_cell_length_b                   9.8854(11)
_cell_length_c                   26.324(3)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.49
_cell_volume                     4517.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22879
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0936
_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^)+(0.0339P)^2^+17.9772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                3679
_reflns_number_total             4102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6491.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2205690
_cod_database_fobs_code          2205690