A novel one-dimensional coordination polymer, <i>catena</i>-poly[[diaquacobalt(II)]-μ-(2,2'-bipyridyl-3,3'-dicarboxylato-κ^4^<i>N</i>,<i>N</i>':<i>O</i>,<i>O</i>')]
Zhang, Guohong; Wei, Yongge; Wang, Ping; Guo, Hongyou; Acta Crystallographica Section C 58 (2002) m605–m607; doi:10.1107/S010827010202019X

data_2013098
_publ_section_title
;A novel one-dimensional coordination polymer,
 <i>catena</i>-poly[[diaquacobalt(II)]-\m-(2,2'-bipyridyl-3,3'-dicarboxylato-\k^4^<i>N</i>,<i>N</i>':<i>O</i>,<i>O</i>')]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m605
_journal_page_last               m607
_journal_paper_doi               10.1107/S010827010202019X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C12 H6 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Co N2 O6'
_chemical_formula_sum            'C12 H10 Co N2 O6'
_chemical_formula_weight         337.15
_chemical_name_systematic
;
catena-poly-[[diaquacobalt(II)]-\m-(2,2'-bipyridyl-3,3'-dicarboxylato-
\k^4^N,N':O,O')]
;
_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   difmap
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 100.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.373(2)
_cell_length_b                   7.8632(16)
_cell_length_c                   13.162(3)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      3.15
_cell_volume                     1155.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-2000)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15 x 15 microns'
_diffrn_measured_fraction_theta_full 0.442
_diffrn_measured_fraction_theta_max 0.442
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5330
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.054
_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^)+(0.0624P)^2^+0.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                1563
_reflns_number_total             2133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1395.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_cell_volume        1155.8(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013098
_cod_database_fobs_code          2013098