Hexakis(hydroxymethyl)benzene
Rothenberger, Alexander; Ponikiewski, Lukasz; Acta Crystallographica Section E 63 (2007) o2636–o2637; doi:10.1107/S1600536807017035

data_2213540
_publ_section_title
;
 Hexakis(hydroxymethyl)benzene
;
_journal_coeditor_code           SG2157
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2636
_journal_page_last               o2637
_journal_paper_doi               10.1107/S1600536807017035
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H18 O6'
_chemical_formula_moiety         'C12 H18 O6'
_chemical_formula_sum            'C12 H18 O6'
_chemical_formula_weight         258.26
_chemical_name_systematic
;
Hexakis(hydroxymethyl)benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5946(9)
_cell_length_b                   8.9294(18)
_cell_length_c                   13.452(3)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      5.4
_cell_volume                     549.4(2)
_computing_cell_refinement
;
<i>X-AREA</i>
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2002)
;
_computing_data_reduction
;
<i>X-AREA</i>
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 1997b)
;
_computing_publication_material
;
<i>SHELXTL</i>
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 1997a)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 1997a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.1727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                868
_reflns_number_total             1143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sg2157.cif
_cod_data_source_block           I
_cod_original_cell_volume        549.35(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213540
_cod_database_fobs_code          2213540