Hamigerin A and a hamigerin D decomposition product
Cambie, Richard C.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Wellington, Keri D.; Acta Crystallographica Section C 57 (2001) 958–960; doi:10.1107/S0108270101007442

data_2012113
_publ_section_title
;
 Hamigerin A and a hamigerin D decomposition product
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.1107/S0108270101007442
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H25 Br O5'
_chemical_formula_sum            'C20 H25 Br O5'
_chemical_formula_weight         425.31
_chemical_name_systematic
;
 7-bromo-4\b,6-dihydro-1\b-isopropyl-4\a-methoxycarbonyl-3a\a,8-
dimethylcyclopenta[a-1a,3a,4,5-tetrahydronaphthalen-5-one]
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0958(13)
_cell_length_b                   16.050(3)
_cell_length_c                   16.856(4)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1919.7(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .880
_diffrn_measured_fraction_theta_max .880
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0411
_diffrn_reflns_av_sigmaI/netI    .0329
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8269
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        '< 2%'
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  .8123
_exptl_absorpt_correction_T_min  .5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
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_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .16
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_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .000(13)
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .0476
_refine_ls_R_factor_gt           .0404
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1071
_reflns_number_gt                2738
_reflns_number_total             3020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1599.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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.6200P] 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^)+(0.0495P)^2^+1.6200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2012113
_cod_database_fobs_code          2012113