Synthesis, crystal structure and properties of thiaheterohelicenes containing phenolic hydroxy functions
Kitahara, Yoshinori; Tanaka, Kazuhiko; Chemical Communications  (2002) 932–; doi:10.1039/b110514k

data_7114527
_publ_section_title
;
 Synthesis, crystal structure and properties of thiaheterohelicenes
 containing phenolic hydroxy functions
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              932
_journal_paper_doi               10.1039/b110514k
_journal_year                    2002
_chemical_formula_sum            'C29 H20 O3 S2'
_chemical_formula_weight         480.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Nov  8 16:06:11 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 91.31(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   11.612(3)
_cell_length_b                   10.361(1)
_cell_length_c                   19.180(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      -90.0
_cell_measurement_theta_min      90.0
_cell_volume                     2307.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05742
_diffrn_orient_matrix_UB_12      0.06554
_diffrn_orient_matrix_UB_13      -0.01681
_diffrn_orient_matrix_UB_21      0.06407
_diffrn_orient_matrix_UB_22      0.06115
_diffrn_orient_matrix_UB_23      -0.01024
_diffrn_orient_matrix_UB_31      0.00427
_diffrn_orient_matrix_UB_32      -0.03579
_diffrn_orient_matrix_UB_33      -0.04830
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5758
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00137|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0625
_reflns_number_observed          3562
_reflns_number_total             5612
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b110514k.txt
_cod_data_source_block           (PM-5)(acetone)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00137|Fo|^2^]' 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) + 0.00137|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2306.9(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C29 H20 O3 S2 '
_cod_database_code               7114527