Triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)zinc(II)
Liu, Hong; Qin, Hui; Zhang, Yun-Jie; Yang, Hong-Wei; Zhang, Jian; Acta Crystallographica Section E 67 (2011) m280–m281; doi:10.1107/S1600536811003138

data_2229168
_publ_section_title
;
 Triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)zinc(II)
;
_journal_coeditor_code           NG5108
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m280
_journal_page_last               m281
_journal_paper_doi               10.1107/S1600536811003138
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (S O4) (C12 H8 N2) (H2 O)3]'
_chemical_formula_moiety         'C12 H14 N2 O7 S Zn'
_chemical_formula_sum            'C12 H14 N2 O7 S Zn'
_chemical_formula_weight         395.71
_chemical_name_systematic
;
Triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-
\k<i>O</i>)zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0011(4)
_cell_length_b                   9.6006(4)
_cell_length_c                   19.1606(9)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.50
_cell_volume                     1471.83(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7397
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.360
_refine_ls_abs_structure_details 'Flack (1983), 1165 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0161P)^2^+0.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                2667
_reflns_number_total             2793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5108.cif
_cod_data_source_block           I
_cod_database_code               2229168
_cod_database_fobs_code          2229168