3-Ethoxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridinium Nitrate, Dineopentyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate and Dihexyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Rowan, K. R.; Holt, E. M.; Acta Crystallographica Section C 53 (1997) 257–261; doi:10.1107/S010827019601181X

data_2005948
_publ_section_title
;
 3-Ethoxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridinium
 Nitrate, Dineopentyl
 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate and Dihexyl
 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               261
_journal_paper_doi               10.1107/S010827019601181X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C25 H32 N2 O6'
_chemical_formula_moiety         'C25 H32 N2 O6'
_chemical_formula_sum            'C25 H32 N2 O6'
_chemical_formula_weight         456.5
_chemical_name_systematic
;
dineopentyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.46(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.736(3)
_cell_length_b                   6.139(1)
_cell_length_c                   24.756(4)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.83
_cell_measurement_theta_min      3.65
_cell_volume                     2556.8(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXS86 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 4-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5973
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     insignificant
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5973
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0654
_reflns_number_observed          1486
_reflns_number_total             4511
_reflns_observed_criterion       F>5.0\s(F)
_cod_data_source_file            pa1238.cif
_cod_data_source_block           holt2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2556.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005948