#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005243.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_2005243
loop_
_publ_author_name
'Parvez, M.'
'Nicholson, R.'
'Simion, D.'
'Sorensen, T. S.'
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4
;
_publ_section_title
;
 Naphtho[2,3-b]cholestane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2113
_journal_page_last               2115
_journal_paper_doi               10.1107/S0108270196003599
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C35 H50'
_chemical_formula_moiety         'C35 H50'
_chemical_formula_structural     'C35 H50'
_chemical_formula_sum            'C35 H50'
_chemical_formula_weight         470.78
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.553(4)
_cell_length_b                   10.893(4)
_cell_length_c                   20.492(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      18.8
_cell_volume                     1459.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software(Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a '
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2981
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.12
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type
' \y-scans (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' ψ-scan (3 reflections) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details ' abs. structure not determined '
_refine_ls_extinction_coef       13.41504
_refine_ls_extinction_method
'Zachariasen_type_2_Gaussian_isotropic (Zachariasen, 1968) '
_refine_ls_goodness_of_fit_obs   3.158
_refine_ls_hydrogen_treatment    ' riding with C-H 0.95 \%A '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.020(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          1175
_reflns_number_total             2730
_reflns_observed_criterion       ' [I > 3.0\s(I)] '
_cod_data_source_file            fg1167.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(Fo) + 0.020(Fo^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^(Fo) +
0.020(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1459.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005243
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
C(1) .9657(9) .0888(6) .8272(3) .047(2) Uij
C(2) .9204(9) -.0299(6) .8612(3) .050(2) Uij
C(3) .7392(9) -.0436(6) .8958(3) .053(2) Uij
C(4) .5822(9) .0564(6) .8932(3) .063(2) Uij
C(5) .6625(9) .1823(5) .8718(3) .048(2) Uij
C(6) .4911(9) .2756(6) .8662(3) .057(2) Uij
C(7) .5638(9) .4019(6) .8468(3) .054(2) Uij
C(8) .6753(9) .3956(6) .7840(3) .049(2) Uij
C(9) .8541(9) .3019(6) .7931(3) .047(2) Uij
C(10) .7825(9) .1709(5) .8115(3) .044(2) Uij
C(11) .9786(9) .3018(6) .7303(3) .063(2) Uij
C(12) 1.0522(9) .4337(6) .7142(3) .056(2) Uij
C(13) .8761(9) .5221(6) .7039(3) .050(2) Uij
C(14) .7606(9) .5204(5) .7666(3) .050(2) Uij
C(15) .6159(9) .6293(6) .7592(3) .065(2) Uij
C(16) .7355(9) .7261(6) .7245(3) .059(2) Uij
C(17) .9285(9) .6603(6) .6993(3) .053(2) Uij
C(18) .7339(9) .4872(6) .6418(3) .063(2) Uij
C(19) .6480(9) .1113(6) .7526(3) .058(2) Uij
C(20) 1.002(1) .7164(6) .6374(3) .066(2) Uij
C(21) 1.173(1) .6470(7) .6078(4) .090(3) Uij
C(22) 1.065(1) .8508(7) .6505(4) .095(3) Uij
C(23) 1.124(1) .9208(8) .5896(4) .112(3) Uij
C(24) 1.177(1) 1.0539(8) .6036(5) .120(4) Uij
C(25) 1.275(2) 1.1233(9) .5528(4) .122(4) Uij
C(26) 1.275(2) 1.2539(9) .5634(5) .210(6) Uij
C(27) 1.486(2) 1.073(1) .5439(5) .206(6) Uij
C(28) 1.0600(9) -0.1263(6) .8637(3) .046(2) Uij
C(29) 1.0342(9) -0.2362(6) .8993(3) .051(2) Uij
C(30) 1.1759(9) -0.3325(6) .9017(3) .051(2) Uij
C(31) 1.145(1) -0.4347(6) .9359(3) .064(2) Uij
C(32) .966(1) -0.4493(6) .9691(3) .059(2) Uij
C(33) .825(1) -0.3588(7) .9664(3) .060(2) Uij
C(34) .8540(9) -0.2493(6) .9316(3) .049(2) Uij
C(35) .7112(9) -0.1511(7) .9282(3) .059(2) Uij
H(1A) 1.0624 .1334 .8546 .0564 Uij
H(1B) 1.0237 .0693 .7873 .0564 Uij
H(4A) .4721 .0329 .8632 .0754 Uij
H(4B) .534 .0652 .9356 .0754 Uij
H(5A) .7565 .2096 .9062 .0577 Uij
H(6A) .3896 .2483 .8341 .0682 Uij
H(6B) .4333 .2817 .9073 .0682 Uij
H(7A) .4489 .4548 .8402 .0642 Uij
H(7B) .6543 .4335 .8811 .0642 Uij
H(8A1) .5823 .3688 .7492 .0593 Uij
H(9A1) .9435 .3305 .8284 .0561 Uij
H(11A) 1.0946 .2499 .7376 .0751 Uij
H(11B) .8939 .2717 .6943 .0751 Uij
H(12A) 1.1416 .4622 .7495 .0673 Uij
H(12B) 1.1236 .4307 .6755 .0673 Uij
H(14A) .8588 .5409 .8012 .0597 Uij
H(15A) .4944 .6077 .7338 .0777 Uij
H(15B) .5818 .658 .8009 .0777 Uij
H(16A) .6536 .7593 .6886 .0704 Uij
H(16B) .7768 .7902 .754 .0704 Uij
H(17A) 1.0357 .6741 .7322 .0634 Uij
H(18A) .6115 .5341 .6411 .0761 Uij
H(18B) .8026 .5041 .6035 .0761 Uij
H(18C) .7014 .4023 .6432 .0761 Uij
H(19A) .5271 .1584 .7439 .0695 Uij
H(19B) .7238 .11 .7148 .0695 Uij
H(19C) .6124 .0298 .7637 .0695 Uij
H(20A) .8889 .7173 .6058 .0799 Uij
H(21A) 1.128 .5665 .5964 .1081 Uij
H(21B) 1.2108 .6887 .5698 .1081 Uij
H(21C) 1.288 .6424 .6387 .1081 Uij
H(22A) .9534 .8922 .6679 .1134 Uij
H(22B) 1.1791 .8514 .6819 .1134 Uij
H(23A) 1.2395 .8817 .5731 .134 Uij
H(23B) 1.0124 .9178 .5575 .134 Uij
H(24A) 1.0538 1.0951 .6116 .144 Uij
H(24B) 1.2674 1.0558 .642 .144 Uij
H(25A) 1.1958 1.1089 .5129 .1461 Uij
H(26A) 1.353 1.2726 .6029 .252 Uij
H(26B) 1.3322 1.294 .5279 .252 Uij
H(26C) 1.1379 1.2813 .5664 .252 Uij
H(27A) 1.4761 .988 .5341 .2464 Uij
H(27B) 1.5432 1.1151 .509 .2464 Uij
H(27C) 1.57 1.0847 .5831 .2464 Uij
H(28A) 1.1793 -0.1179 .8404 .0553 Uij
H(30A) 1.2962 -0.3253 .8788 .0614 Uij
H(31A) 1.2443 -0.4982 .9377 .0762 Uij
H(32A) .945 -0.5221 .9933 .0703 Uij
H(33A) .7029 -0.3693 .9883 .0714 Uij
H(35A) .5887 -0.1607 .9498 .0704 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
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(10) 115.2(9) no
C(1) C(2) C(3) 121.0(10) no
C(1) C(2) C(28) 120.9(9) no
C(3) C(2) C(28) 118.0(10) no
C(2) C(3) C(4) 119.0(10) no
C(2) C(3) C(35) 118.0(10) no
C(4) C(3) C(35) 121.7(10) no
C(3) C(4) C(5) 114.1(9) no
C(4) C(5) C(6) 110.6(9) no
C(4) C(5) C(10) 111.5(9) no
C(6) C(5) C(10) 114.7(9) no
C(5) C(6) C(7) 112.5(9) no
C(6) C(7) C(8) 111.0(9) no
C(7) C(8) C(9) 109.3(9) no
C(7) C(8) C(14) 111.3(9) no
C(9) C(8) C(14) 109.1(9) no
C(8) C(9) C(10) 113.2(8) no
C(8) C(9) C(11) 109.4(9) no
C(10) C(9) C(11) 112.3(9) no
C(1) C(10) C(5) 108.9(9) no
C(1) C(10) C(9) 110.2(8) no
C(1) C(10) C(19) 108.1(8) no
C(5) C(10) C(9) 107.8(8) no
C(5) C(10) C(19) 111.2(9) no
C(9) C(10) C(19) 110.7(9) no
C(9) C(11) C(12) 111.0(9) no
C(11) C(12) C(13) 112.0(9) no
C(12) C(13) C(14) 107.0(9) no
C(12) C(13) C(17) 117.3(9) no
C(12) C(13) C(18) 111.3(9) no
C(14) C(13) C(17) 100.7(9) no
C(14) C(13) C(18) 112.0(9) no
C(17) C(13) C(18) 108.0(9) no
C(8) C(14) C(13) 114.7(9) no
C(8) C(14) C(15) 118.9(9) no
C(13) C(14) C(15) 104.4(9) no
C(14) C(15) C(16) 104.4(9) no
C(15) C(16) C(17) 106.9(9) no
C(13) C(17) C(16) 103.7(9) no
C(13) C(17) C(20) 121.8(10) no
C(16) C(17) C(20) 113.7(10) no
C(17) C(20) C(21) 115.0(10) no
C(17) C(20) C(22) 109.0(10) no
C(21) C(20) C(22) 110.0(10) no
C(20) C(22) C(23) 114.0(10) no
C(22) C(23) C(24) 112.0(10) no
C(23) C(24) C(25) 117.0(10) no
C(24) C(25) C(26) 113.0(10) no
C(24) C(25) C(27) 110.0(10) no
C(26) C(25) C(27) 112.0(10) no
C(2) C(28) C(29) 123.6(9) no
C(28) C(29) C(30) 123.2(10) no
C(28) C(29) C(34) 117.0(10) no
C(30) C(29) C(34) 119.0(10) no
C(29) C(30) C(31) 121.0(10) no
C(30) C(31) C(32) 120.0(10) no
C(31) C(32) C(33) 119.0(10) no
C(32) C(33) C(34) 121.0(10) no
C(29) C(34) C(33) 118.0(10) no
C(29) C(34) C(35) 118.0(10) no
C(33) C(34) C(35) 123.0(10) no
C(3) C(35) C(34) 124.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.510(10) no
C(1) C(10) 1.510(10) no
C(2) C(3) 1.430(10) no
C(2) C(28) 1.390(10) no
C(3) C(4) 1.500(10) no
C(3) C(35) 1.370(10) no
C(4) C(5) 1.540(10) no
C(5) C(6) 1.510(10) no
C(5) C(10) 1.520(10) no
C(6) C(7) 1.52(2) no
C(7) C(8) 1.530(10) no
C(8) C(9) 1.550(10) no
C(8) C(14) 1.520(10) no
C(9) C(10) 1.560(10) no
C(9) C(11) 1.570(10) no
C(10) C(19) 1.580(10) no
C(11) C(12) 1.560(10) no
C(12) C(13) 1.510(10) no
C(13) C(14) 1.540(10) no
C(13) C(17) 1.550(10) no
C(13) C(18) 1.570(10) no
C(14) C(15) 1.520(10) no
C(15) C(16) 1.520(10) no
C(16) C(17) 1.570(10) no
C(17) C(20) 1.520(10) no
C(20) C(21) 1.510(10) no
C(20) C(22) 1.54(2) no
C(22) C(23) 1.54(2) no
C(23) C(24) 1.51(2) no
C(24) C(25) 1.47(2) no
C(25) C(26) 1.44(2) no
C(25) C(27) 1.51(2) no
C(28) C(29) 1.420(10) no
C(29) C(30) 1.400(10) no
C(29) C(34) 1.400(10) no
C(30) C(31) 1.340(10) no
C(31) C(32) 1.400(10) no
C(32) C(33) 1.350(10) no
C(33) C(34) 1.410(10) no
C(34) C(35) 1.420(10) no
