[<i>N</i>,<i>N</i>'-Bis(salicylidene)-1,2-diimino-2-methylpropane]copper(II)
Jem-Mau Lo; Hsueh-Hua Yao; Fen-Ling Liao; Sue-Lein Wang; Tian-Huey Lu; Acta Crystallographica Section C 53 (1997) 848–850; doi:10.1107/S010827019700262X

data_2006289
_publ_contact_author
;
        Professor Jem-Mau Lo
        Department of Nuclear Science
        National Tsing Hua University
        Hsinchu, Taiwan 300, ROC
;
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(salicylidene)-1,2-diimino-2-methylpropane]copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              848
_journal_page_last               850
_journal_paper_doi               10.1107/S010827019700262X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cu(C18 H18 N2 O2)]'
_chemical_formula_sum            'C18 H18 Cu N2 O2'
_chemical_formula_weight         357.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1059(4)
_cell_length_b                   11.5721(2)
_cell_length_c                   17.6135(3)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3282.79(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens SMART-CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frame exposures'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14345
_diffrn_reflns_theta_max         25.6
_diffrn_standards_decay_%        none
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type
'empirical from equivalent data (Sheldrick, 1990)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       '\c = 0.00011(6)'
_refine_ls_extinction_method
;
F~c~' = F~c~[1 + 0.002\cF^2^/sin(2\q)]^-0.25^
;
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    'H atoms riding with U~iso~ = 0.08 \%A^2^'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1960
_refine_ls_R_factor_obs          .0343
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0408
_reflns_number_observed          1960
_reflns_number_total             2842
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1145.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3282.81(17)
_cod_database_code               2006289