Aquabis(<i>o</i>-phenylenediamine-κ^2^<i>N</i>,<i>N</i>')(<i>o</i>-phenylenediamine-κ<i>N</i>)zinc(II) bis(<i>p</i>-toluenesulfonate) trihydrate
Qian, Bao-hua; Ma, Wei-Xing; Lu, Lu-De; Yang, Xu-Jie; Wang, Xin; Acta Crystallographica Section E 63 (2007) m2930–m2930; doi:10.1107/S1600536807052075

data_2216434
_publ_section_title
;Aquabis(<i>o</i>-phenylenediamine-\k^2^<i>N</i>,<i>N</i>')(<i>o</i>-phenylenediamine-\k<i>N</i>)zinc(II)
 bis(<i>p</i>-toluenesulfonate) trihydrate
;
_journal_coeditor_code           FJ2049
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2930
_journal_page_last               m2930
_journal_paper_doi               10.1107/S1600536807052075
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C6 H8 N2)3 (H2 O)] (C7 H7 S O3)2, 3H2 O'
_chemical_formula_moiety         'C18 H26 N6 O Zn 2+, 2(C7 H7 O3 S -), 3(H2 O)'
_chemical_formula_sum            'C32 H46 N6 O10 S2 Zn'
_chemical_formula_weight         804.24
_chemical_name_systematic
;
Aquabis(<i>o</i>-phenylenediamine-\k^2^<i>N</i>,<i>N</i>')(<i>o</i>-
phenylenediamine-\k<i>N</i>)zinc(II) bis(<i>p</i>-toluenesulfonate)
trihydrate
;
_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
_cell_angle_alpha                107.846(4)
_cell_angle_beta                 94.850(5)
_cell_angle_gamma                104.759(4)
_cell_formula_units_Z            2
_cell_length_a                   7.498(3)
_cell_length_b                   14.017(5)
_cell_length_c                   19.455(7)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.24
_cell_volume                     1852.5(12)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'WinGX (Version 1.64.05; Farrugia, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9725
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.646
_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     460
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0691P)^2^+1.0494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                3908
_reflns_number_total             6412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216434
_cod_database_fobs_code          2216434