#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001730
loop_
_publ_author_name
'Zhang, D.'
'Xu, Y.'
'Koh, L. L.'
'Lam, Y. L.'
'Huang, H. H.'
_publ_section_title
;
 Structures of 1,1'-diphenyl-1,1'-bicyclopentyl,
 1,1'-diphenyl-1,1'-bicyclohexyl and 1,1'-diphenyl-1,1'-bicycloheptyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1007
_journal_paper_doi               10.1107/S0108270192011314
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.4
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 4 1/a (origin  at -1)'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2050(10)
_cell_length_b                   10.2050(10)
_cell_length_c                   32.229(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      4.865
_cell_volume                     3356.4(11)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1666
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     101
_refine_ls_number_reflns         645
_refine_ls_R_factor_obs          0.599
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.485
_reflns_number_observed          645
_reflns_number_total             1489
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1030.cif
_cod_data_source_block           ab1030_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' 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^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3356.6(11)
_cod_database_code               2001730
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .4317(3) .7859(3) .34010(10) .0500(10)
C(2) .4101(4) .8782(4) .30250(10) .068(2)
C(3) .2624(4) .8993(4) .30020(10) .085(2)
C(4) .2006(4) .7810(4) .32160(10) .079(2)
C(5) .3156(4) .6922(4) .33310(10) .067(2)
C(11) .4168(4) .8637(4) .38070(10) .054(2)
C(12) .4780(4) .9837(4) .38640(10) .070(2)
C(13) .4694(5) 1.0496(5) .4235(2) .094(2)
C(14) .4012(6) 1.0004(7) .4561(2) .105(3)
C(15) .3408(5) .8823(6) .4513(2) .094(2)
C(16) .3484(4) .8141(4) .41440(10) .071(2)
H(2A) .4423 .8393 .2774 .080
H(2B) .4553 .9594 .3072 .080
H(3A) .2340 .9043 .2718 .080
H(3B) .2384 .9791 .3140 .080
H(4A) .1402 .7375 .3034 .080
H(4B) .1545 .8081 .3461 .080
H(5A) .2971 .6441 .3580 .080
H(5B) .3334 .6315 .3111 .080
H(12A) .5257 1.0206 .3636 .080
H(13A) .5156 1.1308 .4268 .080
H(14A) .3933 1.0488 .4815 .080
H(15A) .2940 .8463 .4745 .080
H(16A) .3033 .7319 .4118 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(5) 98.9(3) yes
C(5) C(1) C(11) 111.7(3) yes
C(5) C(1) C(1A) 113.1(4) yes
C(1) C(2) C(3) 105.4(3) yes
C(3) C(4) C(5) 105.2(3) yes
C(1) C(11) C(12) 121.6(3) yes
C(12) C(11) C(16) 116.4(4) yes
C(12) C(13) C(14) 121.7(5) yes
C(14) C(15) C(16) 121.2(5) yes
C(2) C(1) C(11) 109.7(3) yes
C(2) C(1) C(1A) 114.1(2) yes
C(11) C(1) C(1A) 109.1(2) yes
C(2) C(3) C(4) 105.9(3) yes
C(1) C(5) C(4) 105.0(3) yes
C(1) C(11) C(16) 121.8(4) yes
C(11) C(12) C(13) 121.2(4) yes
C(13) C(14) C(15) 118.2(5) yes
C(11) C(16) C(15) 121.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.550(5) yes
C(1) C(11) 1.538(5) yes
C(2) C(3) 1.525(6) yes
C(4) C(5) 1.529(6) yes
C(11) C(16) 1.387(6) yes
C(13) C(14) 1.354(6) yes
C(15) C(16) 1.380(7) yes
C(1) C(5) 1.538(5) yes
C(1) C(1A) 1.575(7) yes
C(3) C(4) 1.526(6) yes
C(11) C(12) 1.387(6) yes
C(12) C(13) 1.375(7) yes
C(14) C(15) 1.363(9) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C(11) C(1) C(1A) C(11A) 51.7(4)
C(2) C(1) C(1A) C(2A) -62.3(4)
C(2) C(1) C(1A) C(5A) 49.7(4)
C(2) C(1) C(1A) C(11A) 174.7(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 143614
