Accelerated identification of halogenated monoterpenes from Australian specimens of the red algae Plocamium hamatum and Plocamium costatum.
Motti, Cherie A.; Thomas-Hall, Peter; Hagiwara, Kehau A.; Simmons, Charles J.; Willis, Rick; Wright, Anthony D.; Journal of natural products 77 (2014) 1193–1200; doi:10.1021/np500059h

data_1556098
_publ_section_title
;
 Accelerated identification of halogenated monoterpenes from Australian
 specimens of the red algae Plocamium hamatum and Plocamium costatum.
;
_journal_issue                   5
_journal_name_full               'Journal of natural products'
_journal_page_first              1193
_journal_page_last               1200
_journal_paper_doi               10.1021/np500059h
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H15 Br2 Cl3 O'
_chemical_formula_sum            'C10 H15 Br2 Cl3 O'
_chemical_formula_weight         417.39
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.6820(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2339(3)
_cell_length_b                   6.2411(2)
_cell_length_c                   11.7846(3)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    90
_cell_measurement_theta_max      40.20
_cell_measurement_theta_min      1.70
_cell_volume                     738.26(4)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'KappaCCD Server Control'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CCD camera'
_diffrn_measurement_method       '\f scans \w scans \k offsets'
_diffrn_radiation_detector       'Nonius CCD camera'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24370
_diffrn_reflns_theta_full        40.20
_diffrn_reflns_theta_max         40.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.027
_exptl_absorpt_correction_T_max  1.343
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN; Otwinowski & Minor, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.140
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4189 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.066(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     206
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1.5066    0.0427    0.9750
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                8282
_reflns_number_total             9132
_reflns_threshold_expression     F>2.0\s(F)
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_cod_data_source_block           Template
_cod_database_code               1556098