1,2-Bis[bis(4-methoxyphenyl)hydroxymethyl]benzene
Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Maskill, Howard; Acta Crystallographica Section E 59 (2003) o263–o265; doi:10.1107/S1600536803002514

data_2201796
_publ_section_title
;
 1,2-Bis[bis(4-methoxyphenyl)hydroxymethyl]benzene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o263
_journal_page_last               o265
_journal_paper_doi               10.1107/S1600536803002514
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C36 H34 O6'
_chemical_formula_sum            'C36 H34 O6'
_chemical_formula_weight         562.63
_chemical_name_systematic
;
1,2-Bis[bis(4-methoxyphenyl)hydroxymethyl]benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.45(2)
_cell_angle_beta                 71.11(2)
_cell_angle_gamma                72.96(2)
_cell_formula_units_Z            2
_cell_length_a                   10.584(3)
_cell_length_b                   11.437(3)
_cell_length_c                   13.510(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      21.0
_cell_volume                     1479.4(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Stoe--Siemens
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5605
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         67.70
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.7787P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                3615
_reflns_number_total             5182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6234.cif
_cod_data_source_block           5
_cod_database_code               2201796
_cod_database_fobs_code          2201796