3,5-Dimethoxycarbonyl-2,6-dimethyl-4-(2-nitrosophenyl)pyridine and Dichlorobis[3,5-dimethoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)pyridine]copper(II)
Rowan, K. R.; Holt, E. M.; Acta Crystallographica Section C 51 (1995) 2554–2559; doi:10.1107/S0108270195005828

data_2004229
_publ_section_title
;3,5-Dimethoxycarbonyl-2,6-dimethyl-4-(2-nitrosophenyl)pyridine and
 Dichlorobis[3,5-dimethoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)pyridine]copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2554
_journal_page_last               2559
_journal_paper_doi               10.1107/S0108270195005828
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C34 H32 Cl2 Cu N4 O12'
_chemical_formula_sum            'C34 H32 Cl2 Cu N4 O12'
_chemical_formula_weight         823.1
_chemical_name_systematic
;
bis[2,6-dimethyl-3,5-dimethoxycarbonyl-4-
(2-nitrophenyl)pyridine]dichlorocopper(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'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.184(3)
_cell_length_b                   7.768(2)
_cell_length_c                   17.736(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298
_cell_measurement_theta_max      8.560
_cell_measurement_theta_min      5.368
_cell_volume                     1815.8(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXS86
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4231
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       chunk
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.70
_refine_ls_extinction_method
'Extinction was refined but was insignificant'
_refine_ls_goodness_of_fit_obs   1.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3211
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0008F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1162
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          1262
_reflns_number_total             3211
_reflns_observed_criterion       F>10.0\s(F)
_cod_data_source_file            cr1185.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(F~o~) + 0.0008F~o~^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~o~) + 0.0008F~o~^2^]'.

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_database_code               2004229