{Bis(<i>N</i>,<i>N</i>-dimethylformamide)[μ-<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]nickel(II)}dibromozinc(II)
Arıcı, Cengiz; Svoboda, Ingrid; Sarı, Musa; Atakol, Orhan; Fuess, Hartmut; Acta Crystallographica Section C 57 (2001) 31–32; doi:10.1107/S0108270100014487

data_2011692
_publ_section_title
{Bis(<i>N</i>,<i>N</i>-dimethylformamide)[\m-<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]nickel(II)}dibromozinc(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               32
_journal_paper_doi               10.1107/S0108270100014487
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[NiZnBr2 (C3 H7 NO)2 (C17 H16 N2 O2 )]'
_chemical_formula_moiety         'C23 H30 Br2 N4 Ni O4 Zn'
_chemical_formula_sum            'C23 H30 Br2 N4 Ni O4 Zn'
_chemical_formula_weight         710.39
_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                90.000
_cell_angle_beta                 98.85(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.518(3)
_cell_length_b                   15.180(8)
_cell_length_c                   17.618(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.69
_cell_measurement_theta_min      2.78
_cell_volume                     2779.5(19)
_computing_data_collection       'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_molecular_graphics    'PLATON-99 (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3265
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        1.786
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_T_max  .459
_exptl_absorpt_correction_T_min  .138
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .18
_refine_diff_density_max         .673
_refine_diff_density_min         -.692
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.022(15)
_refine_ls_extinction_coef       .0026(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.4211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2965
_reflns_number_total             3265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1133.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.4211P] 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^)+(0.0884P)^2^+1.4211P] 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               2011692
_cod_database_fobs_code          2011692