{[μ-Bis(salicylidene)-1,3-propanediaminato]-bis(4-methylpyridine)nickel(II)}dichlorozinc(II)
Atakol, Orhan; Ercan, Filiz; Arici, Cengiz; Fuess, Hartmut; Svoboda, Ingrid; Acta Crystallographica Section C 55 (1999) 2023–2026; doi:10.1107/S0108270199010707

data_2009340
_publ_section_title
{[\m-Bis(salicylidene)-1,3-propanediaminato]-bis(4-methylpyridine)nickel(II)}dichlorozinc(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2023
_journal_page_last               2026
_journal_paper_doi               10.1107/S0108270199010707
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni Zn Cl2 (C17 H16 N2 O2) (C6 H7 N1)2]'
_chemical_formula_moiety         'C29 H30 Cl2 N4 Ni O2 Zn'
_chemical_formula_sum            'C29 H30 Cl2 N4 Ni O2 Zn'
_chemical_formula_weight         661.55
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 105.15(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.069(5)
_cell_length_b                   19.378(6)
_cell_length_c                   16.964(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      10.31
_cell_measurement_theta_min      2.41
_cell_volume                     2878(2)
_computing_cell_refinement       'SHELXL93 (Sheldrick, 1993)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5629
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.71
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     2
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.0395P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          5473
_reflns_number_total             5629
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1264.cif
_cod_data_source_block           ATA3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.0395P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.0395P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2009340