Aquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')chloridonickel(II) chloride chloroform monosolvate hemihydrate
Vasileiadou, Eugenia; Angaridis, Panagiotis A.; Raptis, Raphael G.; Mathivathanan, Logesh; IUCrData 1 (2016) x161834–; doi:10.1107/S2414314616018344

data_1544652
_publ_section_title
;
 Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridonickel(II)
 chloride chloroform monosolvate hemihydrate
;
_journal_coeditor_code           WM5333
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161834
_journal_paper_doi               10.1107/S2414314616018344
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac
'[Ni Cl (C10 H8 N2)2 (H2 O)] Cl, C H Cl3, 0.5H2 O'
_chemical_formula_moiety
'C20 H18 Cl1 N4 Ni1 O1 +, Cl -, C H Cl3, 0.5(H2 O1)'
_chemical_formula_sum            'C21 H20 Cl5 N4 Ni O1.5'
_chemical_formula_weight         588.36
_chemical_name_systematic
;
Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridonickel(II) chloride
chloroform monosolvate hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 131.1630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1709(14)
_cell_length_b                   11.2898(5)
_cell_length_c                   20.0517(10)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.75
_cell_volume                     4971.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
publCIF (Westrip et al., 2010)
;
_computing_structure_refinement
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>, 2011) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42949
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+19.6746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                3870
_reflns_number_total             5141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5333sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H20 Cl5 N4 Ni1 O1.5'
_cod_database_code               1544652
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              73384
_shelx_res_checksum              30569
_shelxl_version_number           2.014
_cod_database_fobs_code 1544652