1,4-Bis(4-methyl-2-nitrophenoxy)butane
Zhang, Huihui; Wang, Haiyan; Yu, Jianhua; IUCrData 2 (2017) x171734–; doi:10.1107/S2414314617017345

data_1548802
_publ_contact_author
;Jianhua Yu
 Department of Chemistry, Anhui University,
 Hefei 230601,
 People's Republic of China
;
_publ_section_title
;
 1,4-Bis(4-methyl-2-nitrophenoxy)butane
;
_journal_coeditor_code           FF4019
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171734
_journal_paper_doi               10.1107/S2414314617017345
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H20 N2 O6'
_chemical_formula_moiety         'C18 H20 N2 O6'
_chemical_formula_sum            'C18 H20 N2 O6'
_chemical_formula_weight         360.36
_chemical_name_systematic
;
1,4-Bis(4-methyl-2-nitrophenoxy)butane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7936(7)
_cell_length_b                   12.9828(19)
_cell_length_c                   14.632(2)
_cell_measurement_reflns_used    3390
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.987
_cell_measurement_theta_min      2.90
_cell_volume                     909.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
SMARTSAINT (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       none
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6305
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.098
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0608P)^2^+0.1678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1348
_reflns_number_total             1603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4019sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H20 N2 O6 '
_cod_database_code               1548802
_cod_database_fobs_code          1548802
_shelx_hkl_checksum              82088
_shelx_res_checksum              59991