Bis(4-hydroxyphenyl) 1,4-phenylenebiscarbamate
Martínez-de la Luz, Isabel; López-Velázquez, Delia; Bernès, Sylvain; Varela Caselis, Jenaro L.; IUCrData 7 (2022) x220919–; doi:10.1107/S2414314622009191

data_1567691
_publ_section_title
;
 Bis(4-hydroxyphenyl) 1,4-phenylenebiscarbamate
;
_journal_coeditor_code           TK4084
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x220919
_journal_paper_doi               10.1107/S2414314622009191
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C20 H16 N2 O6'
_chemical_formula_moiety         'C20 H16 N2 O6'
_chemical_formula_sum            'C20 H16 N2 O6'
_chemical_formula_weight         380.35
_chemical_name_common
;
Bis(4-hydroxyphenyl) 1,4-phenylenebiscarbamate
;
_chemical_name_systematic
;
4-Hydroxyphenyl <i>N</i>-{4-[(4-hydroxyphenoxycarbonyl)amino]phenyl}carbamate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.169(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0804(17)
_cell_length_b                   4.6758(3)
_cell_length_c                   10.1189(8)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.58
_cell_volume                     885.67(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15028
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         19.985
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                984
_reflns_number_total             1678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567691
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              52123
_shelx_res_checksum              93979