6,6'-Dimethoxy-2,3,2',5'-tetranitro-1,1'-biphenyl
Xue-Yang Xiao; Shao-Bin Miao; Hong-Hong Lan; Yuan-Yuan Jiang; Bao-Ming Ji; Acta Crystallographica Section E 63 (2007) o4012–o4012; doi:10.1107/S1600536807040202

data_2215575
_publ_section_title
;
 6,6'-Dimethoxy-2,3,2',5'-tetranitro-1,1'-biphenyl
;
_journal_coeditor_code           LH2441
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4012
_journal_page_last               o4012
_journal_paper_doi               10.1107/S1600536807040202
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H10 N4 O10'
_chemical_formula_moiety         'C14 H10 N4 O10'
_chemical_formula_sum            'C14 H10 N4 O10'
_chemical_formula_weight         394.26
_chemical_name_systematic
;
6,6'-Dimethoxy-2,3,2',5'-tetranitro-1,1'-biphenyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.118(2)
_cell_angle_beta                 90.579(2)
_cell_angle_gamma                110.977(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1821(11)
_cell_length_b                   10.2161(13)
_cell_length_c                   10.6133(14)
_cell_measurement_reflns_used    1810
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.67
_cell_volume                     824.21(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6347
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.3203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2173
_reflns_number_total             3051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2441.cif
_cod_data_source_block           I
_cod_database_code               2215575
_cod_database_fobs_code          2215575