<i>catena</i>-Poly[[[triaquasulfatozinc(II)]-μ-3,3'-bis(3-pyridyl)-1,1'-(<i>m</i>-phenylene)diurea] methanol solvate monohydrate]
Adarsh, N. N.; Dastidar, Parthasarathi; Acta Crystallographica Section E 66 (2010) m413–m414; doi:10.1107/S1600536810009268

data_2225546
_publ_section_title
;
 <i>catena</i>-Poly[[[triaquasulfatozinc(II)]-\m-3,3'-bis(3-pyridyl)-1,1'-(<i>m</i>-phenylene)diurea]
 methanol solvate monohydrate]
;
_journal_coeditor_code           HB5311
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_page_last               m414
_journal_paper_doi               10.1107/S1600536810009268
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (S O4) (C18 H16 N6 O2) (H2 O)3], C H4 O, H2 O'
_chemical_formula_moiety         'C18 H22 N6 O9 S Zn, C H4 O, H2 O'
_chemical_formula_sum            'C19 H28 N6 O11 S Zn'
_chemical_formula_weight         613.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquasulfatozinc(II)]-\m-3,3'-bis(3-pyridyl)-
1,1'-(<i>m</i>-phenylene)diurea] methanol solvate monohydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4831(7)
_cell_length_b                   19.265(2)
_cell_length_c                   9.7062(11)
_cell_measurement_reflns_used    144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.26
_cell_volume                     1197.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), <i>publCIF</i> (Westrip, 2010) and
PLATON (Spek,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details 'Flack (1983), 1782 Friedel pairs'
_refine_ls_abs_structure_Flack   0.049(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3823
_reflns_number_total             3968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225546
_cod_database_fobs_code          2225546