Bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')chloridonickel(II) nitrate trihydrate
Boutebdja, Mehdi; Beghidja, Adel; Beghidja, Chahrazed; Setifi, Zouaoui; Merazig, Hocine; Acta Crystallographica Section E 70 (2014) m190–m191; doi:10.1107/S1600536814009064

data_2239498
_publ_section_title
;
 Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')chloridonickel(II) nitrate
 trihydrate
;
_journal_coeditor_code           HB7220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_page_last               m191
_journal_paper_doi               10.1107/S1600536814009064
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni Cl (C10 H8 N2)2] (N O3), 3H2 O'
_chemical_formula_moiety         'C20 H16 Cl N4 Ni, N O3, 3(H2 O)'
_chemical_formula_sum            'C20 H22 Cl N5 Ni O6'
_chemical_formula_weight         522.57
_chemical_name_systematic
;
Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')chloridonickel(II)
nitrate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.7220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2341(2)
_cell_length_b                   21.1920(5)
_cell_length_c                   13.1284(4)
_cell_measurement_temperature    296
_cell_volume                     2257.97(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21125
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0647P)^2^+1.1593P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                3811
_reflns_number_total             5177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7220sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239498
_cod_database_fobs_code          2239498