Monomeric (Pyrazine-<i>N</i>)(<i>N</i>-salicylidene-α-amino-2-methylpropanoato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
Warda, Salam A.; Acta Crystallographica Section C 53 (1997) 1186–1188; doi:10.1107/S010827019700543X

data_2006505
_publ_section_title
;Monomeric
 (Pyrazine-<i>N</i>)(<i>N</i>-salicylidene-\a-amino-2-methylpropanoato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1186
_journal_page_last               1188
_journal_paper_doi               10.1107/S010827019700543X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C11H11NO3 Cu(II) C4H4N2'
_chemical_formula_iupac          '[Cu (C4 H4 N2) (C11 H11 N O3)]'
_chemical_formula_sum            'C15 H15 Cu N3 O3'
_chemical_formula_weight         348.84
_chemical_name_systematic
;
Monomeric (Pyrazine)(N-salicylideneaminoisobutyrato)copper(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7240(4)
_cell_length_b                   6.7030(5)
_cell_length_c                   16.8484(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      18.51
_cell_volume                     1436.98(16)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms, 1996)'
_computing_molecular_graphics    'XP SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick,1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3160
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type
'empirical with \y scans, (PREP; Siemens, 1996a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          .0263
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.3196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0814
_refine_ls_wR_factor_obs         .0779
_reflns_number_observed          1395
_reflns_number_total             1592
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1198.cif
_cod_data_source_block           isopzn97
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        1437.00(16)
_cod_database_code               2006505