Honokiol
Michael J. Fullmer; R. Curtis Haltiwanger; Nelson Troupe; Drake S. Eggleston; Acta Crystallographica Section C 50 (1994) 1966–1967; doi:10.1107/S0108270194005664

data_2010274
_publ_section_title
;
 Honokiol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1966
_journal_page_last               1967
_journal_paper_doi               10.1107/S0108270194005664
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C18 H18 O2'
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.34
_chemical_name_systematic
;
3,5'-diallyl-2',4-dihydroxybiphenyl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 94.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.572(3)
_cell_length_b                   14.442(3)
_cell_length_c                   7.9160(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13
_cell_measurement_theta_min      15
_cell_volume                     1432.9(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       ' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'BTABLE PTABLE CIF IN MolEN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2904
_diffrn_reflns_theta_max         22.43
_diffrn_standards_decay_%        -1.11
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.2101
_refine_diff_density_min         -0.1769
_refine_ls_extinction_coef       0.15E-5(1)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.531
_refine_ls_hydrogen_treatment    ' H atoms refined with U = 1.3xU~eq~(C or O)'
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1218
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1218
_reflns_number_total             1876
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            cr1143.cif
_cod_data_source_block           Honokiol
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium atoms.

  Saulius Gra\<zulis
  2013-10-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1432.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010274