#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052235
loop_
_publ_author_name
'Torsten Müller'
'Wilhelm Seichter'
'Edwin Weber'
_publ_section_title
;
 Synthesis, crystalline inclusion and structural study of bulkily
 stoppered and rigid framework molecular constructions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              751
_journal_paper_doi               10.1039/b516244k
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C36 H38'
_chemical_formula_weight         470.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.85(3)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                105.71(3)
_cell_formula_units_Z            1
_cell_length_a                   6.401(3)
_cell_length_b                   9.533(3)
_cell_length_c                   11.538(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      49.345
_cell_measurement_theta_min      7.160
_cell_volume                     653.1(4)
_computing_cell_refinement       Enraf-Nonius
_computing_data_collection       Enraf-Nonius
_computing_data_reduction        Helena
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2918
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.98
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.499
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+0.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          2219
_reflns_number_total             2667
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b516244k.txt
_cod_data_source_block           model3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1522P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0638P)^2^+0.1522P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.7132(2) 0.65500(14) 0.16492(11) 0.0256(3) Uani 1 d . .
H1 H 0.5910(27) 0.7009(18) 0.1595(14) 0.039(4) Uiso 1 d . .
C2 C 0.7873(2) 0.59550(14) 0.05841(11) 0.0242(3) Uani 1 d . .
H2 H 0.7168(27) 0.5985(18) -0.0186(14) 0.038(4) Uiso 1 d . .
C3 C 0.9600(2) 0.53165(12) 0.05734(9) 0.0201(3) Uani 1 d . .
C4 C 1.0553(2) 0.52981(14) 0.16890(10) 0.0257(3) Uani 1 d . .
H4 H 1.1790(26) 0.4854(17) 0.1745(13) 0.034(4) Uiso 1 d . .
C5 C 0.9822(2) 0.58917(14) 0.27579(11) 0.0272(3) Uani 1 d . .
H5 H 1.0541(26) 0.5855(17) 0.3540(14) 0.036(4) Uiso 1 d . .
C6 C 0.8101(2) 0.65327(13) 0.27551(10) 0.0234(3) Uani 1 d . .
C7 C 0.7367(2) 0.71413(14) 0.38764(11) 0.0266(3) Uani 1 d . .
C8 C 0.6872(2) 0.76235(14) 0.48434(11) 0.0255(3) Uani 1 d . .
C9 C 0.6462(2) 0.81853(13) 0.60888(10) 0.0210(3) Uani 1 d . .
C10 C 0.4075(2) 0.74749(14) 0.62693(10) 0.0224(3) Uani 1 d . .
H10A H 0.3049(24) 0.7776(16) 0.5725(13) 0.029(4) Uiso 1 d . .
H10B H 0.3706(24) 0.6334(17) 0.6038(13) 0.029(4) Uiso 1 d . .
C11 C 0.3755(2) 0.80480(14) 0.75932(10) 0.0227(3) Uani 1 d . .
H11 H 0.2194(24) 0.7559(16) 0.7695(12) 0.027(4) Uiso 1 d . .
C12 C 0.5293(2) 0.76058(15) 0.84045(11) 0.0251(3) Uani 1 d . .
H12A H 0.5037(23) 0.7950(16) 0.9283(13) 0.027(4) Uiso 1 d . .
H12B H 0.4957(24) 0.6485(17) 0.8212(13) 0.029(4) Uiso 1 d . .
C13 C 0.7669(2) 0.83230(14) 0.82444(11) 0.0250(3) Uani 1 d . .
H13 H 0.8680(25) 0.7997(17) 0.8785(13) 0.033(4) Uiso 1 d . .
C14 C 0.7998(2) 0.77505(15) 0.69249(11) 0.0253(3) Uani 1 d . .
H14A H 0.9576(27) 0.8208(18) 0.6786(14) 0.037(4) Uiso 1 d . .
H14B H 0.7667(25) 0.6602(18) 0.6690(14) 0.036(4) Uiso 1 d . .
C15 C 0.8171(2) 1.00475(15) 0.85732(11) 0.0277(3) Uani 1 d . .
H15A H 0.9727(28) 1.0538(19) 0.8496(14) 0.041(4) Uiso 1 d . .
H15B H 0.7937(25) 1.0429(17) 0.9449(14) 0.034(4) Uiso 1 d . .
C16 C 0.4254(2) 0.97699(14) 0.79131(11) 0.0264(3) Uani 1 d . .
H16A H 0.3993(25) 1.0163(17) 0.8787(13) 0.033(4) Uiso 1 d . .
H16B H 0.3213(26) 1.0081(17) 0.7363(14) 0.036(4) Uiso 1 d . .
C17 C 0.6639(2) 1.04885(14) 0.77573(11) 0.0250(3) Uani 1 d . .
H17 H 0.6963(23) 1.1604(16) 0.7955(12) 0.027(4) Uiso 1 d . .
C18 C 0.6986(2) 0.99275(14) 0.64382(11) 0.0249(3) Uani 1 d . .
H18A H 0.8577(26) 1.0400(17) 0.6333(13) 0.033(4) Uiso 1 d . .
H18B H 0.5969(25) 1.0251(16) 0.5893(13) 0.032(4) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.73(12) . . ?
C1 C2 C3 121.71(11) . . ?
C2 C3 C4 117.05(11) . . ?
C2 C3 C3 121.57(13) . 2_765 ?
C4 C3 C3 121.38(14) . 2_765 ?
C5 C4 C3 121.59(12) . . ?
C4 C5 C6 120.72(12) . . ?
C1 C6 C5 118.20(11) . . ?
C1 C6 C7 122.03(12) . . ?
C5 C6 C7 119.76(11) . . ?
C8 C7 C6 175.56(14) . . ?
C7 C8 C9 174.04(13) . . ?
C8 C9 C10 111.42(10) . . ?
C8 C9 C14 107.81(10) . . ?
C10 C9 C14 108.93(10) . . ?
C8 C9 C18 110.78(10) . . ?
C10 C9 C18 109.45(10) . . ?
C14 C9 C18 108.36(10) . . ?
C11 C10 C9 109.39(10) . . ?
C16 C11 C12 109.85(11) . . ?
C16 C11 C10 109.08(10) . . ?
C12 C11 C10 109.76(10) . . ?
C13 C12 C11 109.81(10) . . ?
C12 C13 C15 109.68(11) . . ?
C12 C13 C14 108.78(11) . . ?
C15 C13 C14 109.47(11) . . ?
C13 C14 C9 110.42(10) . . ?
C17 C15 C13 109.52(10) . . ?
C11 C16 C17 109.71(10) . . ?
C15 C17 C16 109.82(11) . . ?
C15 C17 C18 109.69(11) . . ?
C16 C17 C18 109.06(11) . . ?
C17 C18 C9 109.68(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.403(2) . ?
C3 C3 1.493(2) 2_765 ?
C4 C5 1.388(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.442(2) . ?
C7 C8 1.194(2) . ?
C8 C9 1.472(2) . ?
C9 C10 1.541(2) . ?
C9 C14 1.545(2) . ?
C9 C18 1.549(2) . ?
C10 C11 1.538(2) . ?
C11 C16 1.532(2) . ?
C11 C12 1.532(2) . ?
C12 C13 1.530(2) . ?
C13 C15 1.534(2) . ?
C13 C14 1.535(2) . ?
C15 C17 1.531(2) . ?
C16 C17 1.534(2) . ?
C17 C18 1.536(2) . ?
