(<i>S</i>,<i>S</i>)-<i>trans</i>-2,3-Tetralindiol
Michael A. Lloyd; Garth E. Patterson; Brock, Carolyn Pratt; Acta Crystallographica Section C 54 (1998) 1486–1488; doi:10.1107/S010827019800537X

data_2007726
_publ_section_title
;
 (<i>S</i>,<i>S</i>)-<i>trans</i>-2,3-Tetralindiol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1486
_journal_page_last               1488
_journal_paper_doi               10.1107/S010827019800537X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C10 H12 O2'
_chemical_formula_sum            'C10 H12 O2'
_chemical_formula_weight         164.20
_chemical_name_common
;
S,S-trans-2,3-tetralindiol
;
_chemical_name_systematic
;
(S,S)-trans-1,2,3,4-tetrahydro-2,3-naphthalenediol
;
_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                90.000
_cell_angle_beta                 93.975(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.9103(4)
_cell_length_b                   28.2842(19)
_cell_length_c                   5.0635(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.2
_cell_volume                     844.42(10)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4-VAX diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3779
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         -0.057
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1368
_reflns_number_total             1985
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            fr1110.cif
_cod_data_source_block           tetlina
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.044P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.044P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007726