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_2012114
_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         'C21 H28 Br N O4'
_chemical_formula_sum            'C21 H28 Br N O4'
_chemical_formula_weight         438.35
_chemical_name_systematic
;
 8-bromo-5-(2'\a-carboxymethyl-5'\a-isopropyl-2'\b-methyl)-3-imono-
7-methyl-2,3-dihydrobenzopyran-4-one
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.09790(10)
_cell_length_b                   20.5473(2)
_cell_length_c                   10.74520(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2135.60(4)
_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 .910
_diffrn_measured_fraction_theta_max .910
_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  .0214
_diffrn_reflns_av_sigmaI/netI    .0652
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13334
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  .5832
_exptl_absorpt_correction_T_min  .3875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .31
_refine_diff_density_max         .270
_refine_diff_density_min         -.258
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .852
_refine_ls_R_factor_all          .0434
_refine_ls_R_factor_gt           .0295
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0649
_reflns_number_gt                6885
_reflns_number_total             8833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1599.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012114
_cod_database_fobs_code          2012114