Crystal structure of 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene 1-oxide, C12H5Cl2N5O7
Junyan, Cao; Jianlong, Wang; Lizhen, Chen; Luyao, Zhang; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 905–906; doi:10.1515/ncrs-2018-0091

data_8106340
_publ_section_title
;
 Crystal structure of
 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene 1-oxide,
 C12H5Cl2N5O7
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              905
_journal_page_last               906
_journal_paper_doi               10.1515/ncrs-2018-0091
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety
;
C12 H5 Cl2 N5 O7'
;
_chemical_formula_sum            'C12 H5 Cl2 N5 O7'
_chemical_formula_weight         402.11
_chemical_name_systematic
;
2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene oxide 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                93.370(4)
_cell_angle_beta                 101.590(4)
_cell_angle_gamma                118.222(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2425(8)
_cell_length_b                   8.2814(7)
_cell_length_c                   12.4713(12)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.84
_cell_volume                     723.03(12)
_computing_cell_refinement       'APEX3 (Bruker, 2016)[6]'
_computing_data_collection       'APEX3 (Bruker, 2016)[6]'
_computing_data_reduction        'APEX3 (Bruker, 2016)[6]'
_computing_molecular_graphics    OLEX2[8]
_computing_publication_material  OLEX2[8]
_computing_structure_refinement  SHELXL-2014[7]
_computing_structure_solution    'APEX3 (Bruker, 2016)[6]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7671
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       sheet
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0262P)^2^+0.0260P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1683
_reflns_number_total             2626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0091_suppl.cif
_cod_data_source_block           exp_01
_cod_database_code               8106340
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.975