[<i>N</i>,<i>N</i>'-Bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]nickel(II) and [<i>N</i>,<i>N</i>'-bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]copper(II)
Arici, Cengiz; Ercan, Filiz; Kurtaran, Raif; Atakol, Orhan; Acta Crystallographica Section C 57 (2001) 812–814; doi:10.1107/S0108270101008150

data_2012072
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]nickel(II)
 and
 [<i>N</i>,<i>N</i>'-bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              812
_journal_page_last               814
_journal_paper_doi               10.1107/S0108270101008150
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C19 H20 N2 O2)]'
_chemical_formula_moiety         'C19 H20 N2 Ni O2'
_chemical_formula_sum            'C19 H20 N2 Ni O2'
_chemical_formula_weight         367.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 112.200(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9329(12)
_cell_length_b                   15.8778(11)
_cell_length_c                   11.8793(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      74.21
_cell_measurement_theta_min      4.89
_cell_volume                     1734.6(3)
_computing_cell_refinement       'SHELXL97 (Sheldrick, 1997)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'CAD-4 EXPRESS'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3704
_diffrn_reflns_theta_max         74.21
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  .673
_exptl_absorpt_correction_T_min  .585
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .29
_refine_diff_density_min         -.28
_refine_ls_extinction_coef       .0072(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.6415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                3058
_reflns_number_total             3503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1331.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012072
_cod_database_fobs_code          2012072