Racemic isopropyl 1,4-dihydro-2,6-dimethyl-4-(6-methyl-2-pyridyl)-3-nitropyridine-5-carboxylate hemibenzene solvate
Parrish, Jonathan C.; Shan, Rudong; Knaus, Edward E.; James, Michael N. G.; Acta Crystallographica Section C 56 (2000) 107–109; doi:10.1107/S0108270199013049

data_2010527
_publ_section_title
;Racemic isopropyl
 1,4-dihydro-2,6-dimethyl-4-(6-methyl-2-pyridyl)-3-nitropyridine-5-carboxylate
 hemibenzene solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_paper_doi               10.1107/S0108270199013049
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H21 N3 O4, 0.5C6 H6'
_chemical_formula_sum            'C20 H24 N3 O4'
_chemical_formula_weight         370.42
_chemical_melting_point          462.5(5)
_chemical_name_systematic
; Isopropyl 1,4-dihydro-2,6-dimethyl-3-nitro-4-
(6-methyl-2-pyridyl)-5-pyridinecarboxylate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2083(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9436(6)
_cell_length_b                   15.1440(11)
_cell_length_c                   16.3075(11)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.85
_cell_volume                     1917.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1996)'
_computing_molecular_graphics    'XTALVIEW (McRee, 1998)'
_computing_publication_material
'XTALVIEW  and ZORTEP (Szolnai & Huttner, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997c)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0354
_diffrn_reflns_av_sigmaI/netI    .0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9844
_diffrn_reflns_theta_full        27,49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 1200
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .090
_exptl_absorpt_correction_T_max  .9839
_exptl_absorpt_correction_T_min  .9664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            'clear pale yellow '
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism             '
_exptl_crystal_F_000             788
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         .24
_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          .0726
_refine_ls_R_factor_gt           .0450
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.8765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1260
_reflns_number_gt                2898
_reflns_number_total             4293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1058.cif
_cod_data_source_block           I
_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:

'_chemical_melting_point' value '462-463' was changed to '462.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '462-463' was changed to '462.5(5)' -
the average value was taken and precision was
estimated.

'_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010527
_cod_database_fobs_code          2010527