Bis(2-ethoxycarbonylamino-6-methylpyridine <i>N</i>-oxide)copper(II)
West, Douglas X.; Zaluzec, Eugene J.; Pavkovic, Stephen F.; Acta Crystallographica Section C 50 (1994) 173–175; doi:10.1107/S0108270193009229

data_2009442
_publ_contact_author
;
     Dr. Stephen F. Pavkovic
     Department of Chemistry
     Loyola University of Chicago
     6525 N. Sheridan Road
     Chicago, IL  60626-5385, USA
;
_publ_section_title
;
 Bis(2-ethoxycarbonylamino-6-methylpyridine <i>N</i>-oxide)copper(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              173
_journal_page_last               175
_journal_paper_doi               10.1107/S0108270193009229
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H22 Cu N4 O6'
_chemical_formula_sum            'C18 H22 Cu N4 O6'
_chemical_formula_weight         453.94
_chemical_name_systematic
;
Bis(2-ethoxycarbonylamino-6-methylpyridine N-oxide)copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.686(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3557(9)
_cell_length_b                   8.5626(4)
_cell_length_c                   14.3847(7)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    292
_cell_measurement_theta_max      36
_cell_measurement_theta_min      32
_cell_volume                     1972.32(17)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'modified Picker FACS-I diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3892
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         -30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.90
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type
'empirical corrections following \f scans with \c set at 90\%'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      1.51(2)
_exptl_crystal_density_method
;
flotation in mixed organic solvents
;
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.5361
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2830
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.067
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.007217F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0908
_reflns_number_observed          2830
_reflns_number_total             2928
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cr1043.cif
_cod_data_source_block           DXW123
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w = 1/[\s^2^(F) +
0.007217F^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) + 0.007217F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1972.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009442