Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ^2^<i>O</i>,<i>O</i>')nickel(II) propane-1,2-diol monosolvate
Zhong, Kai-Long; Duan, Cheng-Xian; Acta Crystallographica Section E 69 (2013) m506–m507; doi:10.1107/S1600536813023027

data_2238589
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
 propane-1,2-diol monosolvate
;
_journal_coeditor_code           ZQ2207
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m506
_journal_page_last               m507
_journal_paper_doi               10.1107/S1600536813023027
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (S O4) (C12 H8 N2)2], C3 H8 O2'
_chemical_formula_moiety         'C24 H16 N4 Ni O4 S, C3 H8 O2'
_chemical_formula_sum            'C27 H24 N4 Ni O6 S'
_chemical_formula_weight         591.27
_chemical_name_systematic
'Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k^2^<i>O</i>,<i>O</i>')nickel(II) propane-1,2-diol monosolvate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.738(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0277(10)
_cell_length_b                   13.0448(5)
_cell_length_c                   12.8070(5)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      3.6
_cell_volume                     2561.4(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7993
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+4.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2311
_reflns_number_total             2602
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zq2207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238589
_cod_database_fobs_code          2238589