<i>trans</i>-Tetraaquabis(pyridine-4-carboxylate-κ<i>N</i>)nickel(II)
Batten, Stuart R.; Harris, Alexander R.; Acta Crystallographica Section E 57 (2001) m7–m8; doi:10.1107/S1600536800018730

data_2200076
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(pyridine-4-carboxylate-\k<i>N</i>)nickel(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_page_last               m8
_journal_paper_doi               10.1107/S1600536800018730
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C6 H4 N O2)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 N2 Ni O8'
_chemical_formula_sum            'C12 H16 N2 Ni O8'
_chemical_formula_weight         374.98
_chemical_name_common
;
trans-Bis(pyridine-4-carboxylate)tetraaquonickel(II)
;
_chemical_name_systematic
;
trans-Bis(pyridine-4-carboxylate)tetraaquonickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.511(3)
_cell_angle_beta                 104.929(2)
_cell_angle_gamma                113.692(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2862(3)
_cell_length_b                   6.8598(2)
_cell_length_c                   9.2394(4)
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.35
_cell_volume                     341.77(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .962
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3694
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  .940
_exptl_absorpt_correction_T_min  .835
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_size_max          .175
_exptl_crystal_size_mid          .125
_exptl_crystal_size_min          .05
_refine_diff_density_max         .344
_refine_diff_density_min         -.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          .028
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0023P)^2^+0.1806P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                1558
_reflns_number_total             1626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6007.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 

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        341.77(2)
_cod_database_code               2200076
_cod_database_fobs_code          2200076