6,6'-Di-<i>tert</i>-butyl-4,4'-dimethoxy-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol 0.19-hydrate
Rivera, Augusto; González, Derly Marcela; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o191–o192; doi:10.1107/S1600536811053542

data_2233158
_publ_section_title
;
 6,6'-Di-<i>tert</i>-butyl-4,4'-dimethoxy-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol
 0.19-hydrate
;
_journal_coeditor_code           GO2039
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o191
_journal_page_last               o192
_journal_paper_doi               10.1107/S1600536811053542
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H42 N2 O4, 0.19H2 O'
_chemical_formula_moiety         'C28 H42 N2 O4, 0.19(H2 O)'
_chemical_formula_sum            'C28 H42.38 N2 O4.19'
_chemical_formula_weight         473.5
_chemical_name_systematic
;
6,6'-Di-<i>tert</i>-butyl-4,4'-dimethoxy-2,2'-[1,3-diazinane-1,3-
diylbis(methylene)]diphenol 0.19-hydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.22650(10)
_cell_length_b                   33.0103(2)
_cell_length_c                   10.0322(5)
_cell_measurement_reflns_used    37659
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      4.01
_cell_volume                     2724.34(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0087
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            54017
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.1
_diffrn_reflns_theta_max         67.1
_diffrn_reflns_theta_min         4.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1029.6
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.298
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.64
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    85
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                2353
_reflns_number_total             2456
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            go2039.cif
_cod_data_source_block           I
_cod_database_code               2233158
_cod_database_fobs_code          2233158
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;