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_2004228
_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         'C17 H16 N2 O5'
_chemical_formula_sum            'C17 H16 N2 O5'
_chemical_formula_weight         328.3
_chemical_melting_point          366
_chemical_name_systematic
;
2,6-Dimethyl-3,5-dimethoxycarbonyl-4-(2-nitrosophenyl)pyridine
;
_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                90.0
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.171(4)
_cell_length_b                   7.157(1)
_cell_length_c                   26.165(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      4.383
_cell_volume                     3402.7(11)
_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       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_sigmaI/netI    0.2675
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7522
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.180
_refine_ls_extinction_method
'Extinction was refined but was insignificant'
_refine_ls_goodness_of_fit_all   0.694
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.759
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.2602
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         -1.272
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0268P)^2^] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.158
_refine_ls_wR_factor_obs         0.100
_reflns_number_observed          1328
_reflns_number_total             5831
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr1185.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-P 2ybc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05
;
_cod_original_cell_volume        3402.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004228