<i>catena</i>-Poly[bis(4-aminopyridinium) [[tetraaquanickel(II)]-μ-benzene-1,2,4,5-tetracarboxylato] dihydrate]
Rotondo, Archimede; Bruno, Giuseppe; Messina, Fabio; Nicoló, Francesco; Acta Crystallographica Section E 65 (2009) m1203–m1204; doi:10.1107/S1600536809034746

data_2223520
_publ_section_title
;
 <i>catena</i>-Poly[bis(4-aminopyridinium)
 [[tetraaquanickel(II)]-\m-benzene-1,2,4,5-tetracarboxylato] dihydrate]
;
_journal_coeditor_code           PV2183
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1203
_journal_page_last               m1204
_journal_paper_doi               10.1107/S1600536809034746
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H7 N2)2 [Ni (C10 H2 O8) (H2 O)4], 2H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 +), C10 H10 Ni O12 2-, 2(H2 O)'
_chemical_formula_sum            'C20 H28 N4 Ni O14'
_chemical_formula_weight         607.17
_chemical_name_common            Ni(btec)(H2O)2
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(4-aminopyridinium)
[[tetraaquanickel(II)]-\m-benzene-1,2,4,5-tetracarboxylato] dihydrate]
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.7200(10)
_cell_angle_beta                 108.8300(10)
_cell_angle_gamma                95.5820(10)
_cell_formula_units_Z            1
_cell_length_a                   7.21150(10)
_cell_length_b                   9.34700(10)
_cell_length_c                   10.6322(2)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.74
_cell_measurement_theta_min      2.44
_cell_volume                     605.128(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14068
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2203
_reflns_number_total             2219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2183.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        605.128(16)
_cod_database_code               2223520
_cod_database_fobs_code          2223520