Hydrogen bonding in <i>C</i>-methylated nitroanilines: three triclinic examples with <i>Z</i>' = 2 or 4
Cannon, Debbie; Glidewell, Christopher; Low, John N.; Quesada, Antonio; Wardell, James L.; Acta Crystallographica Section C 57 (2001) 216–221; doi:10.1107/S0108270100017984

data_2011777
_publ_section_title
;
 Hydrogen bonding in <i>C</i>-methylated nitroanilines: three triclinic
 examples with <i>Z</i>' = 2 or 4
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              216
_journal_page_last               221
_journal_paper_doi               10.1107/S0108270100017984
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C7 H8 N2 O2'
_chemical_formula_sum            'C7 H8 N2 O2'
_chemical_formula_weight         152.15
_chemical_name_systematic
;
4-Methyl-3-nitroaniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.9310(13)
_cell_angle_beta                 89.8880(12)
_cell_angle_gamma                88.371(2)
_cell_formula_units_Z            8
_cell_length_a                   7.3814(2)
_cell_length_b                   8.2085(3)
_cell_length_c                   23.5355(9)
_cell_measurement_reflns_used    5933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.91
_cell_volume                     1424.51(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .965
_diffrn_measured_fraction_theta_max .941
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .101
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14564
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .107
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .02
_refine_diff_density_max         .33
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .969
_refine_ls_R_factor_all          .140
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0972P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .191
_reflns_number_gt                3517
_reflns_number_total             6812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1437.cif
_cod_data_source_block           III
_cod_original_cell_volume        1424.52(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011777
_cod_database_fobs_code          2011777