(4a<i>R</i>,8a<i>S</i>,9a<i>R</i>,10a<i>S</i>)-8a,9a-Difluoro-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracene-4a,10a-diol hemihydrate
Mehta, Goverdhan; Sen, Saikat; Thangam, Meenu; Acta Crystallographica Section C 67 (2011) o294–o296; doi:10.1107/S0108270111024413

data_2018174
_publ_section_title
;
 (4a<i>R</i>,8a<i>S</i>,9a<i>R</i>,10a<i>S</i>)-8a,9a-Difluoro-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracene-4a,10a-diol
 hemihydrate
;
_journal_coeditor_code           EG3073
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o294
_journal_page_last               o296
_journal_paper_doi               10.1107/S0108270111024413
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H18 F2 O2, 0.5H2 O'
_chemical_formula_moiety         'C14 H18 F2 O2, 0.5(H2 O)'
_chemical_formula_structural     '2(C14 H18 F2 O2), H2 O'
_chemical_formula_sum            'C14 H19 F2 O2.5'
_chemical_formula_weight         265.29
_chemical_name_systematic
;
(4a<i>R</i>,8a<i>S</i>,9a<i>R</i>,10a<i>S</i>)-8a,9a-Difluoro-
1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracene-4a,10a-diol hemihydrate
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.274(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.812(2)
_cell_length_b                   11.942(2)
_cell_length_c                   10.868(2)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.57
_cell_volume                     1371.2(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10273
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1857
_reflns_number_total             2677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3073.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               2018174
_cod_database_fobs_code          2018174