Tris(4-methoxyphenyl)methanol
Ferguson, G.; Glidewell, C.; Patterson, I. L. J.; Acta Crystallographica Section C 52 (1996) 420–423; doi:10.1107/S0108270195013990

data_2004485
_publ_section_title
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 Tris(4-methoxyphenyl)methanol
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S0108270195013990
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C22 H22 O4'
_chemical_formula_structural     '(C H3 O C6 H4)3 C O H'
_chemical_formula_sum            'C22 H22 O4'
_chemical_formula_weight         350.40
_chemical_name_systematic
;
Tris(4-methoxyphenyl)methanol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.332(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2784(14)
_cell_length_b                   10.5411(14)
_cell_length_c                   17.794(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      9.05
_cell_volume                     1890.3(5)
_computing_cell_refinement
'SET4 (de Boer & Duisenberg, 1984) and Enraf-Nonius CELDIM'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4554
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         .146
_refine_diff_density_min         -.192
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.5(12)'
_refine_ls_abs_structure_Flack   -0.5(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL defaults; C---H 0.93--0.96, O---H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.927
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0529P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0979
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          2494
_reflns_number_total             4338
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004485