<i>catena</i>-Poly[[[aqua(5-nitrobenzene-1,2,3-tricarboxylato-κ<i>O</i>^1^)nickel(II)]-di-μ-aqua-[diaquasodium]-di-μ-aqua] tetrahydrate]
Tan, Zheng-De; Yi, Bing; Acta Crystallographica Section E 66 (2010) m342–; doi:10.1107/S1600536810006872

data_2225368
_publ_section_title
;<i>catena</i>-Poly[[[aqua(5-nitrobenzene-1,2,3-tricarboxylato-\k<i>O</i>^1^)nickel(II)]-di-\m-aqua-[diaquasodium]-di-\m-aqua]
 tetrahydrate]
;
_journal_coeditor_code           SI2240
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m342
_journal_paper_doi               10.1107/S1600536810006872
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na Ni (C9 H2 N O8) (H2 O)7], 4H2 O'
_chemical_formula_moiety         'C9 H16 N Na Ni O15, 4(H2 O)'
_chemical_formula_sum            'C9 H24 N Na Ni O19'
_chemical_formula_weight         531.99
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(5-nitrobenzene-1,2,3-tricarboxylato-
\k<i>O</i>^1^)nickel(II)]-di-\m-aqua-[diaquasodium]-di-\m-aqua] tetrahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.415(6)
_cell_angle_beta                 79.076(6)
_cell_angle_gamma                81.857(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7005(6)
_cell_length_b                   13.161(4)
_cell_length_c                   13.586(4)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.06
_cell_volume                     1049.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0515
_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^)+(0.1620P)^2^+0.8519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                3115
_reflns_number_total             3702
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2240.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1049.8(4)
_cod_database_code               2225368
_cod_database_fobs_code          2225368