Invarioms for improved absolute structure determination of light-atom crystal structures
Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T.; Acta Crystallographica Section A Foundations of Crystallography 62 (2006) 217–223; doi:10.1107/S0108767306010336

data_2019335
_publ_section_title
;
 Invarioms for improved absolute structure determination of light-atom
 crystal structures
;
_journal_coeditor_code           CN5008
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section A Foundations of Crystallography'
_journal_page_first              217
_journal_page_last               223
_journal_paper_doi               10.1107/S0108767306010336
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C24 H36 O3'
_chemical_formula_weight         372.53
_chemical_name_systematic
;
 Z-17alpha-Propenyl-3,3-trimethylenedioxy-estr-5(10)-ene-17-ole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7228(4)
_cell_length_b                   14.2576(8)
_cell_length_c                   18.7153(10)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.71
_cell_measurement_theta_min      3.90
_cell_volume                     2060.72(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3729
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   semiempirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2396
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                3194
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cn5008sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               2019335