Influence of substituents on the acceptor properties of the amino groups in the diaminobenzene analogues
Shishkina, Svitlana V.; Konovalova, Irina S.; Shishkin, Oleg. V.; Boyko, Alexander N.; CrystEngComm  (2017) –; doi:10.1039/C7CE01732D

data_7229598
_publ_section_title
;
 Influence of substituents on the acceptor properties of the amino groups
 in the diaminobenzene analogues
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01732D
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 H7 N3 O2'
_chemical_formula_sum            'C6 H7 N3 O2'
_chemical_formula_weight         153.14
_chemical_name_systematic        4-nitro-o-phenylene-diamine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6679(7)
_cell_length_b                   10.1769(19)
_cell_length_c                   17.203(3)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     642.2(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9596
_diffrn_measured_fraction_theta_max 0.9596
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24980
_diffrn_reflns_theta_full        34.9994
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         9.72
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320.1641
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.4203
_refine_diff_density_min         -0.3156
_refine_diff_density_rms         0.0655
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(8)
_refine_ls_d_res_high            0.6196
_refine_ls_d_res_low             2.1039
_refine_ls_goodness_of_fit_ref   0.9029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9029
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.971
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                2259
_reflns_number_total             2705
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7ce01732d2.cif
_cod_data_source_block           amin4
_cod_original_cell_volume        642.1(2)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7229598
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'