A one-dimensional zigzag coordination polymer: <i>catena</i>-poly[[diaquapyridinenickel(II)]-μ-pyridine-2,3-dicarboxylato-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^]
Zhang, Hong-Tao; Chen, Ya-Qing; Xu, Li; You, Xiao-Zeng; Acta Crystallographica Section C 59 (2003) m373–m375; doi:10.1107/S0108270103014422

data_2013533
_publ_section_title
;A one-dimensional zigzag coordination polymer:
 <i>catena</i>-poly[[diaquapyridinenickel(II)]-\m-pyridine-2,3-dicarboxylato-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m373
_journal_page_last               m375
_journal_paper_doi               10.1107/S0108270103014422
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C5 H5 N) (H2 O)2]'
_chemical_formula_moiety         'C12 H12 N2 Ni O6'
_chemical_formula_sum            'C12 H12 N2 Ni O6'
_chemical_formula_weight         338.95
_chemical_name_systematic
;
catena-poly[[diaquapyridinenickel(II)]-
\m-pyridine-2,3-dicarboxylato-\k^3^N,O^2^:O^3^]
;
_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                 96.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.240(3)
_cell_length_b                   11.424(2)
_cell_length_c                   7.6670(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.4(2)
_cell_measurement_theta_max      13.49
_cell_measurement_theta_min      1.30
_cell_volume                     1325.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.4(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2520
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'XCAD4 (Harms & Wocadlo, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.367
_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     206
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1356
_reflns_number_total             2326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1063.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        1325.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013533
_cod_database_fobs_code          2013533