(Imidazole-<i>N</i>^3^)(<i>N</i>-salicylidene-α-aminoisobutyrato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II) Dimer
Warda, Salam A.; Acta Crystallographica Section C 53 (1997) 1588–1590; doi:10.1107/S0108270197008275

data_2006690
_publ_section_title
;(Imidazole-<i>N</i>^3^)(<i>N</i>-salicylidene-\a-aminoisobutyrato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
 Dimer
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1588
_journal_page_last               1590
_journal_paper_doi               10.1107/S0108270197008275
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C11 H11 N O3) (C3 H4 N2)]'
_chemical_formula_sum            'C14 H15 Cu N3 O3'
_chemical_formula_weight         336.83
_chemical_name_systematic
;
 (Imidazole) (N-Salicylidene-\a-aminoisobutyrato)-Copper(II) Dimer
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.489(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1844(4)
_cell_length_b                   16.9279(7)
_cell_length_c                   9.3097(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.617
_cell_measurement_theta_min      40.475
_cell_volume                     1442.96(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1996b)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1996a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2286
_diffrn_reflns_theta_max         59.95
_diffrn_reflns_theta_min         4.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.8459
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   'empirical, psi-scans (XPREP; Siemens, 1996a)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.359
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996b)'
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_obs          .0338
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.3387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0932
_refine_ls_wR_factor_obs         .0924
_reflns_number_observed          2064
_reflns_number_total             2140
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1216.cif
_cod_data_source_block           sabim
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.3387P] 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^)+(0.0507P)^2^+1.3387P] 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      'P 21/c'
_cod_database_code               2006690