<i>cis</i>-Aquachlorobis(1,10-phenanthroline)nickel(II) chloride 4-hydroxybenzoic acid dihydrate
Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1738–m1740; doi:10.1107/S1600536805024098

data_2206760
_publ_section_title
;
 <i>cis</i>-Aquachlorobis(1,10-phenanthroline)nickel(II) chloride
 4-hydroxybenzoic acid dihydrate
;
_journal_coeditor_code           NG6173
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1738
_journal_page_last               m1740
_journal_paper_doi               10.1107/S1600536805024098
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni Cl (C12 H8 N2)2 (H2 O)] Cl, C7 H6 O3, 2H2 O'
_chemical_formula_moiety         'C24 H18 Cl N4 Ni O, C7 H6 O3, 2(H2 O), Cl'
_chemical_formula_sum            'C31 H28 Cl2 N4 Ni O6'
_chemical_formula_weight         682.18
_chemical_name_systematic
;
cis-Aquachlorobis(1,10-phenanthroline)nickel(II) chloride 4-hydroxybenzoic
acid 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           SHELXL-97
_cell_angle_alpha                115.242(12)
_cell_angle_beta                 93.281(17)
_cell_angle_gamma                110.841(17)
_cell_formula_units_Z            2
_cell_length_a                   10.670(5)
_cell_length_b                   12.553(5)
_cell_length_c                   13.505(5)
_cell_measurement_reflns_used    12708
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      3.0
_cell_volume                     1481.6(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(3)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14658
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.528
_exptl_crystal_density_method    'flotation in a cyclohexane/CCl~4~ mixture'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)+(0.0988P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                5197
_reflns_number_total             6737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6173.cif
_cod_data_source_block           I
_cod_original_cell_volume        1481.7(11)
_cod_database_code               2206760
_cod_database_fobs_code          2206760