Dichlorido{μ-6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}(dimethyl sulfoxide)lead(II)zinc(II) <i>N</i>,<i>N</i>-dimethylformamide solvate
Wang, Hailong; Zhang, Daopeng; Tian, Laijin; Zhang, Li-Fang; Acta Crystallographica Section E 64 (2008) m1460–; doi:10.1107/S1600536808034338

data_2219905
_publ_section_title
;Dichlorido{\m-6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}(dimethyl
 sulfoxide)lead(II)zinc(II) <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           IS2345
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1460
_journal_paper_doi               10.1107/S1600536808034338
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Pb Zn (C22 H18 N2 O4) Cl2 (C2 H6 O S)], C3 H7 N O'
_chemical_formula_moiety         'C24 H24 Cl2 N2 O5 Pb S Zn, C3 H7 N O '
_chemical_formula_sum            'C27 H31 Cl2 N3 O6 Pb S Zn'
_chemical_formula_weight         869.07
_chemical_name_systematic
;
Dichlorido-1\kCl,2\kCl-{\m-6,6'-dimethoxy-2,2'-[o-
phenylenebis(nitrilomethylidyne)]diphenolato-
1\k^4^O^1^,N,N',O^1'^:2\k^4^O,O',O'',O''}(dimethyl
sulfoxide-2\kO)lead(II)zinc(II) <i>N</i>,<i>N</i>-dimethylformamide
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2850(7)
_cell_length_b                   18.8433(8)
_cell_length_c                   10.7343(5)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3081.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18055
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.522
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                4923
_reflns_number_total             6997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2345.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_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219905
_cod_database_fobs_code          2219905