Tetracyclohexyloxaquaterene
Pajewski, Robert; Pęcak, Agnieszka; Ostaszewski, Ryszard; Jurczak, Janusz; Acta Crystallographica Section C 55 (1999) 1862–1864; doi:10.1107/S0108270199009099

data_2009186
_publ_section_title
;
Tetracyclohexyloxaquaterene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1862
_journal_page_last               1864
_journal_paper_doi               10.1107/S0108270199009099
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C40 H48 O4'
_chemical_formula_sum            'C40 H48 O4'
_chemical_formula_weight         592.78
_chemical_name_systematic
' 21,22,23,24-Tetraoxaquaterene-2,7,12,17-tetraspirocyclohexane'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.953(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.897(2)
_cell_length_b                   6.8919(5)
_cell_length_c                   21.694(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.37
_cell_measurement_theta_min      22.32
_cell_volume                     3273.4(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'OpenMoleN (Enraf-Nonius, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3393
_diffrn_reflns_reduction_process OpenMoleN(Enraf-Nonius,1997)
_diffrn_reflns_theta_max         74.07
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.154
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+2.0057P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.146
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                2636
_reflns_number_total             3303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1288.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2009186