<i>trans</i>-Tetraaquabis(pyridine-3-carboxylate-κ<i>N</i>)nickel(II)
Batten, Stuart R.; Harris, Alexander R.; Acta Crystallographica Section E 57 (2001) m9–m11; doi:10.1107/S1600536800018742

data_2200077
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(pyridine-3-carboxylate-\k<i>N</i>)nickel(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m9
_journal_page_last               m11
_journal_paper_doi               10.1107/S1600536800018742
_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-3-carboxylate)tetraaquonickel(II)
;
_chemical_name_systematic
;
trans-Bis(pyridine-3-carboxylate)tetraaquonickel(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0549(7)
_cell_length_b                   6.8170(2)
_cell_length_c                   8.4359(4)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.74
_cell_volume                     712.74(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  .0504
_diffrn_reflns_av_sigmaI/netI    .0397
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5664
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .025
_refine_diff_density_max         .373
_refine_diff_density_min         -.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .032
_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^)+(0.0108P)^2^+1.0314P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                843
_reflns_number_total             916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6008.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 

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_sg_symbol_H-M      'C 2/m'
_cod_database_code               2200077
_cod_database_fobs_code          2200077