5,5'-Bis(hydroxymethyl)-3,3'-dimethoxybiphenyl-2,2'-diol with a new three-dimensional 3-modal topology of synthons
Langer, Vratislav; Lundquist, Knut; Acta Crystallographica Section C 66 (2010) o606–o608; doi:10.1107/S0108270110046913

data_2017894
_publ_section_title
;
 5,5'-Bis(hydroxymethyl)-3,3'-dimethoxybiphenyl-2,2'-diol with a new
 three-dimensional 3-modal topology of synthons
;
_journal_coeditor_code           GG3249
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o606
_journal_page_last               o608
_journal_paper_doi               10.1107/S0108270110046913
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H18 O6'
_chemical_formula_moiety         'C16 H18 O6'
_chemical_formula_sum            'C16 H18 O6'
_chemical_formula_weight         306.30
_chemical_melting_point          458
_chemical_name_systematic
;
5,5'-Bis(hydroxymethyl)-3,3'-dimethoxy-2,2'-biphenyldiol
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4911(6)
_cell_length_b                   8.5100(4)
_cell_length_c                   13.2883(7)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      66.08
_cell_measurement_theta_min      5.79
_cell_volume                     1412.54(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
;
SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23325
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0706P)^2^+0.2578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                2150
_reflns_number_total             2621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3249.cif
_cod_data_source_block           I
_cod_database_code               2017894
_cod_database_fobs_code          2017894