Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)zinc(II) propane-1,2-diol monosolvate
Zhong, Kai-Long; Acta Crystallographica Section E 69 (2013) m561–; doi:10.1107/S160053681302610X

data_2238654
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)zinc(II)
 propane-1,2-diol monosolvate
;
_journal_coeditor_code           LH5651
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_paper_doi               10.1107/S160053681302610X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (S O4) (C12 H8 N2)2], C3 H8 O2'
_chemical_formula_moiety         'C24 H16 N4 O4 S Zn, C3 H8 O2'
_chemical_formula_sum            'C27 H24 N4 O6 S Zn'
_chemical_formula_weight         597.93
_chemical_name_systematic
;
Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)zinc(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                 123.248(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3913(10)
_cell_length_b                   12.9247(7)
_cell_length_c                   13.2214(7)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.8310
_cell_measurement_theta_min      3.5170
_cell_volume                     2485.4(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0486P)^2^+2.9011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1878
_reflns_number_total             2191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5651.cif
_cod_data_source_block           I
_cod_original_cell_volume        2485.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238654