{[μ-<i>N,N</i>'-Bis(salicylidene)-1,3-propanediaminato-<i>N,N</i>'-dimethylformamide]zinc(II)}dichlorozinc(II)
Leyla Tatar; Atakol, Orhan; Ülkü, Dinçer; Acta Crystallographica Section E 58 (2002) m83–m85; doi:10.1107/S1600536802001678

data_2200958
_publ_section_title
{[\m-<i>N,N</i>'-Bis(salicylidene)-1,3-propanediaminato-<i>N,N</i>'-dimethylformamide]zinc(II)}dichlorozinc(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_page_last               m85
_journal_paper_doi               10.1107/S1600536802001678
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn2 Cl2 (C17 H16 N2 O2) (C3 H7 N O)]'
_chemical_formula_moiety         'C20 H23 Cl2 N3 O3 Zn2'
_chemical_formula_sum            'C20 H23 Cl2 N3 O3 Zn2'
_chemical_formula_weight         555.09
_chemical_name_systematic
;
 ?
;
_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                   10.1959(9)
_cell_length_b                   14.443(3)
_cell_length_c                   15.8359(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      10.44
_cell_volume                     2332.0(6)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0154
_diffrn_reflns_av_sigmaI/netI    .0147
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2929
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  .397
_exptl_absorpt_correction_T_min  .383
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .675
_refine_diff_density_min         -.411
_refine_ls_abs_structure_details '(Flack, 1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_coef       .0136(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          .0339
_refine_ls_R_factor_gt           .0294
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0874
_refine_ls_wR_factor_ref         .0897
_reflns_number_gt                2718
_reflns_number_total             2927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2332.0(5)
_cod_original_sg_symbol_Hall     'P 2ac 2bc'
_cod_database_code               2200958
_cod_database_fobs_code          2200958