1-Nitro-4-(4-nitrophenoxy)benzene: a second monoclinic polymorph
Naz, Mehwish; Akhter, Zareen; McKee, Vickie; Nadeem, Arif; Acta Crystallographica Section E 69 (2013) o1747–; doi:10.1107/S1600536813029346

data_2238851
_publ_section_title
;
 1-Nitro-4-(4-nitrophenoxy)benzene: a second monoclinic polymorph
;
_journal_coeditor_code           DS2235
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1747
_journal_paper_doi               10.1107/S1600536813029346
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H8 N2 O5'
_chemical_formula_moiety         'C12 H8 N2 O5'
_chemical_formula_sum            'C12 H8 N2 O5'
_chemical_formula_weight         260.20
_chemical_melting_point          416
_chemical_name_common
;
4,4'-Dinitrodiphenyl ether
;
_chemical_name_systematic
;
1-Nitro-4-(4-nitrophenoxy)benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 106.4020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1114(5)
_cell_length_b                   11.8942(7)
_cell_length_c                   12.3970(7)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.42
_cell_volume                     1147.37(12)
_computing_cell_refinement       'SAINT (Bruker 1998)'
_computing_data_collection       'APEX2 (Bruker 1998)'
_computing_data_reduction        'SAINT (Bruker 1998)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
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_refine_diff_density_min         -0.255
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_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0456P)^2^+0.2844P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2149
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2235.cif
_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              14615
_shelx_res_checksum              85983
_shelxl_version_number           .000002012