Aqua{2-[(<i>E</i>)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10-phenanthroline)zinc(II) ethanol solvate
Shu-Hua Zhang; Yi-Min Jiang; Kai-Bei Yu; Acta Crystallographica Section E 61 (2005) m209–m211; doi:10.1107/S1600536804033562

data_2205106
_publ_section_title
;Aqua{2-[(<i>E</i>)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10-phenanthroline)zinc(II)
 ethanol solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_page_last               m211
_journal_paper_doi               10.1107/S1600536804033562
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Zn (C9 H9 Br2 N O4 S) (C8 H8 N2) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C21 H17 Br2 N3 O5 S Zn, C2 H6 O'
_chemical_formula_sum            'C23 H23 Br2 N3 O6 S Zn'
_chemical_formula_weight         694.69
_chemical_name_systematic
;
Aqua{2-[(E)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10-
phenanthroline)zinc(II) ethanol solvate
;
_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                 114.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.700(3)
_cell_length_b                   19.717(4)
_cell_length_c                   15.728(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.19
_cell_measurement_theta_min      2.84
_cell_volume                     5279.0(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5343
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        5.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   (REFERENCE?)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.594
_refine_ls_extinction_coef       0.00063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0244P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2528
_reflns_number_total             4793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6315.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5278.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205106
_cod_database_fobs_code          2205106