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_2010896
_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(C8 H6 N3 O6 )2 ] ,CHCl3 '
_chemical_formula_moiety         'C16 H12 CuN6 O12 , CHCl3 '
_chemical_formula_sum            'C17 H13 Cl3 Cu N6 O12'
_chemical_formula_weight         663.22
_chemical_name_systematic
;
 Bis(3,5-dinitro-N-methylbenzohydroxamato-O,O') copper(II): chloroform (1:1)
;
_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                 107.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.197(2)
_cell_length_b                   9.5710(10)
_cell_length_c                   14.676(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      6.3
_cell_volume                     1502.4(4)
_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      293(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  .0143
_diffrn_reflns_av_sigmaI/netI    .0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2750
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        'ave. of 1.1 % in \s(I)s'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  .820
_exptl_absorpt_correction_T_min  .647
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Siemens, 1991b)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             782
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .393
_refine_diff_density_min         -.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          .0845
_refine_ls_R_factor_gt           .0498
_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^)+(0.0583P)^2^+1.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1325
_refine_ls_wR_factor_ref         .1130
_reflns_number_gt                1770
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1108.cif
_cod_data_source_block           III
_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^)+(0.0583P)^2^+1.1817P] 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^)+(0.0583P)^2^+1.1817P] 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               2010896