1,4-Bis[(oxan-2-yl)oxy]benzene
Raj, Radhakrishnan Mohan; Lekha, Logu; Viswanathan, Vijayan; Velmurugan, Devadasan; Easwaramoorthy, Deivanayagam; IUCrData 2 (2017) x170717–; doi:10.1107/S2414314617007179

data_1546701
_publ_section_title
;
 1,4-Bis[(oxan-2-yl)oxy]benzene
;
_journal_coeditor_code           HB4130
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170717
_journal_paper_doi               10.1107/S2414314617007179
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H22 O4'
_chemical_formula_moiety         'C16 H22 O4'
_chemical_formula_sum            'C16 H22 O4'
_chemical_formula_weight         278.33
_chemical_name_systematic
;
1,4-Bis[(oxan-2-yl)oxy]benzene
;
_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-2016/4
_cell_angle_alpha                90.000
_cell_angle_beta                 99.391(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.767(5)
_cell_length_b                   6.817(5)
_cell_length_c                   15.864(5)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.6
_cell_volume                     722.0(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5817
_diffrn_reflns_theta_full        24.365
_diffrn_reflns_theta_max         24.365
_diffrn_reflns_theta_min         2.603
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0356P)^2^+0.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                976
_reflns_number_total             1175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4130sup1.cif
_cod_data_source_block           I
_cod_database_code               1546701
_cod_database_fobs_code          1546701
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              10873
_shelx_res_checksum              88978