Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate
Lehane, Ryan L.; Golen, James A.; Rheingold, Arnold L.; Manke, David R.; Acta Crystallographica Section E 70 (2014) o305–; doi:10.1107/S1600536814003067

data_2239381
_publ_section_title
;
 Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o305
_journal_paper_doi               10.1107/S1600536814003067
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H12 N2 O8'
_chemical_formula_moiety         'C16 H12 N2 O8'
_chemical_formula_sum            'C16 H12 N2 O8'
_chemical_formula_weight         360.28
_chemical_name_systematic
;
Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate
;
_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                108.423(4)
_cell_angle_beta                 95.142(4)
_cell_angle_gamma                111.617(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0520(5)
_cell_length_b                   10.4193(7)
_cell_length_c                   10.5310(11)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.77
_cell_volume                     757.71(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0260
_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            9906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.2340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2297
_reflns_number_total             2787
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2126sup1.cif
_cod_data_source_block           I
_cod_database_code               2239381
_cod_database_fobs_code          2239381