2,17-Dibromo-6,7,9,10,12,13-hexahydrodibenzo[<i>b</i>,<i>e</i>][1,4,7,10,13]pentaoxacyclopentadecin monohydrate
Kotlyar, Sergei A.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Grygorash, Ruslan Ya.; Pluzhnik-Gladyr, Sergei M.; Kamalov, Gerbert L.; Acta Crystallographica Section E 63 (2007) o2904–o2904; doi:10.1107/S1600536807022532

data_2213880
_publ_section_title
;2,17-Dibromo-6,7,9,10,12,13-hexahydrodibenzo[<i>b</i>,<i>e</i>][1,4,7,10,13]pentaoxacyclopentadecin
 monohydrate
;
_journal_coeditor_code           LH2381
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2904
_journal_page_last               o2904
_journal_paper_doi               10.1107/S1600536807022532
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 Br2 O5, H2 O'
_chemical_formula_moiety         'C18 H18 Br2 O5, H2 O'
_chemical_formula_sum            'C18 H20 Br2 O6'
_chemical_formula_weight         492.16
_chemical_name_systematic
;
2,17-Dibromo-6,7,9,10,12,13-
hexahydrodibenzo[b,e][1,4,7,10,13]pentaoxacyclopentadecin monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 101.245(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.012(5)
_cell_length_b                   26.850(5)
_cell_length_c                   7.031(5)
_cell_measurement_reflns_used    3187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      4
_cell_volume                     1853.8(16)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8042
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.08
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                2786
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2381.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213880
_cod_database_fobs_code          2213880