Crystal structure of 3,4-dimethyl-2,6-dinitrophenol, C8H8N2O5
Shaomin, Xue; Jianlong, Wang; Fanfan, Shen; Chuangang, Liu; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 907–908; doi:10.1515/ncrs-2018-0092

data_8106341
_publ_section_title
;
 Crystal structure of 3,4-dimethyl-2,6-dinitrophenol, C8H8N2O5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              907
_journal_page_last               908
_journal_paper_doi               10.1515/ncrs-2018-0092
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C8 H8 N2 O5'
_chemical_formula_sum            'C8 H8 N2 O5'
_chemical_formula_weight         212.16
_chemical_name_systematic        3,4-dimethyl-2,6-dinitrophenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.371(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7951(12)
_cell_length_b                   8.1053(9)
_cell_length_c                   10.8626(9)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.94
_cell_volume                     934.92(17)
_computing_cell_refinement       'APEX3 (Bruker, 2016)[5]'
_computing_data_collection       'APEX3 (Bruker, 2016)[5]'
_computing_data_reduction        'APEX3 (Bruker, 2016)[5]'
_computing_molecular_graphics    OLEX2[7]
_computing_publication_material  OLEX2[7]
_computing_structure_refinement  SHELXL-2014[6]
_computing_structure_solution    'APEX3 (Bruker, 2016)[5]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5351
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.330
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   'SADABS (Bruker, 2014)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                954
_reflns_number_total             1700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0092_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106341
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.986