<i>catena</i>-Poly[[[diaqua(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-fumarato-κ^2^<i>O</i>^1^:<i>O</i>^4^] tetrahydrate]
Pavlová, Anna; Černák, Juraj; Harms, Klaus; Acta Crystallographica Section E 66 (2010) m501–m502; doi:10.1107/S1600536810012225

data_2225880
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-fumarato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
 tetrahydrate]
;
_journal_coeditor_code           HG2662
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m501
_journal_page_last               m502
_journal_paper_doi               10.1107/S1600536810012225
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (C4 H2 O4) (C10 H9 N3) (H2 O1)2], 4H2 O1'
_chemical_formula_moiety         'C14 H13 N3 Ni1 O6, 4(H2 O1)'
_chemical_formula_sum            'C14 H21 N3 Ni O10'
_chemical_formula_weight         450.03
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(di-2-pyridylamine-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-fumarato-
\k^2^<i>O</i>^1^:<i>O</i>^4^] tetrahydrate]
;
_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                 96.138(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1421(12)
_cell_length_b                   12.4034(8)
_cell_length_c                   12.8701(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.29
_cell_volume                     1927.2(3)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13672
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(WinGX; Farrugia, 1999)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2538
_reflns_number_total             3397
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2662.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H21 N3 Ni1 O10'
_cod_database_code               2225880
_cod_database_fobs_code          2225880