Three complexes of bis(<i>N</i>-methylbenzohydroxamato-<i>O</i>,<i>O</i>')copper(II)
Baughman, Russell G.; Brink, Daniel J.; Butler, Jill M.; New, Pamela R.; Acta Crystallographica Section C 56 (2000) 528–531; doi:10.1107/S0108270100001025

data_2010894
_publ_section_title
;
 Three complexes of
 bis(<i>N</i>-methylbenzohydroxamato-<i>O</i>,<i>O</i>')copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              528
_journal_page_last               531
_journal_paper_doi               10.1107/S0108270100001025
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C10 H12 NO3 )2 ]'
_chemical_formula_moiety         'C20 H24 Cu  N2 O6'
_chemical_formula_sum            'C20 H24 Cu N2 O6'
_chemical_formula_weight         451.95
_chemical_name_systematic
;
 Bis(3-methoxy-4-methyl-N-methylbenzohydroxamato-O,O') copper(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.532(2)
_cell_length_b                   9.073(3)
_cell_length_c                   14.654(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      5.5
_cell_volume                     988.9(5)
_computing_cell_refinement
;
 P3/P4-PC Diffractometer Program
;
_computing_data_collection
;
 P3/P4-PC Diffractometer Program (Siemens, 1991a)
;
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material
;
 SHELXTL/PC  and SHELXL93
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      288(2)
_diffrn_measurement_device       'Siemens/Bruker P3 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0233
_diffrn_reflns_av_sigmaI/netI    .0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        'ave. of 0.65% in \s(I)s'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  .726
_exptl_absorpt_correction_T_min  .588
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Siemens, 1991b)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'near octahedron'
_exptl_crystal_F_000             470
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .28
_refine_diff_density_max         .371
_refine_diff_density_min         -.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          .0478
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0952
_refine_ls_wR_factor_ref         .0873
_reflns_number_gt                1384
_reflns_number_total             1735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1108.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0488P)^2^+0.6217P] 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^)+(0.0488P)^2^+0.6217P] 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/n'
_cod_original_formula_sum        'C20 H24 Cu  N2 O6'
_cod_database_code               2010894