Crystal structure of 4-formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate
Moreno-Fuquen, Rodolfo; Hernández, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C.; Acta Crystallographica Section E 71 (2015) o940–; doi:10.1107/S205698901502006X

data_2241313
_publ_section_title
;
 Crystal structure of 4-formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate
;
_journal_coeditor_code           HG5461
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o940
_journal_paper_doi               10.1107/S205698901502006X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H7 Cl N2 O7'
_chemical_formula_moiety         'C14 H7 Cl N2 O7'
_chemical_formula_sum            'C14 H7 Cl N2 O7'
_chemical_formula_weight         350.67
_chemical_melting_point          417.0(10)
_chemical_name_common
'4-formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate'
_chemical_name_systematic
;
4-Formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                90.0655(11)
_cell_angle_beta                 100.3204(11)
_cell_angle_gamma                104.0633(12)
_cell_formula_units_Z            2
_cell_length_a                   7.7366(2)
_cell_length_b                   7.9480(2)
_cell_length_c                   12.6539(5)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.374
_cell_measurement_theta_min      2.939
_cell_volume                     741.75(4)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5322
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.939
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.756
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1103P)^2^+0.1814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                2177
_reflns_number_total             3018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5461sup1.cif
_cod_data_source_block           I
_cod_database_code               2241313
_cod_database_fobs_code          2241313
_shelx_hkl_checksum              82513
_shelx_res_checksum              89726
_shelxl_version_number           2.014