#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004133.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_2004133
loop_
_publ_author_name
Rajnikant
'Watkin, D. J.'
'Tranter, G.'
_publ_section_title
;
 4-Benzylbiphenyl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2388
_journal_page_last               2390
_journal_paper_doi               10.1107/S0108270195006329
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H16'
_chemical_formula_weight         244.3
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.919(20)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.711(4)
_cell_length_b                   6.115(3)
_cell_length_c                   21.514(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1388.1(9)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5539
_diffrn_reflns_theta_max         25
_diffrn_standards_number
;No standards measured; absence of decay confirmed by comparing analogous
reflections from beginning and end of data collection (7 h in total)
;
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.162
_refine_ls_extinction_coef       38.6
_refine_ls_extinction_method     'Secondary, Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.994
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     232
_refine_ls_number_reflns         1102
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.162
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = [weight][1 - (\DF/\s + \sF)^2^]^2^, weighting coefficients 11.5,
-0.68, 8.27
;
_refine_ls_wR_factor_obs         0.0510
_reflns_number_observed          1102
_reflns_number_total             2055
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1135.cif
_cod_data_source_block           hu1135a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004133
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .0635(2) -.2596(4) -.9014(1) .046(3)
C(2) .0545(2) -.0707(5) -.8665(1) .053(3)
C(3) -.0296(2) -.0566(5) -.8246(1) .055(3)
C(4) -.1072(2) -.2298(4) -.8154(1) .050(3)
C(5) -.0981(3) -.4180(5) -.8499(1) .057(3)
C(6) -.0151(2) -.4331(5) -.8924(1) .054(3)
C(7) .1541(2) -.2745(4) -.9463(1) .050(3)
C(8) .1718(2) -.0999(5) -.9856(1) .058(3)
C(9) .2561(3) -.1143(7) -1.0272(1) .070(3)
C(10) .3259(3) -.3026(7) -1.0300(2) .079(3)
C(11) .3101(3) -.4761(7) -.9915(2) .078(3)
C(12) .2253(3) -.4630(5) -.9505(2) .066(3)
C(13) -.1999(3) -.2096(6) -.7699(1) .061(3)
C(14) -.3150(2) -.0723(4) -.7952(1) .049(3)
C(15) -.3322(3) .1303(5) -.7694(1) .062(3)
C(16) -.4369(4) .2532(6) -.7912(2) .076(3)
C(17) -.5273(4) .1766(8) -.8388(2) .079(3)
C(18) -.5118(3) -.0232(8) -.8654(2) .078(3)
C(19) -.4059(3) -.1486(6) -.8435(1) .063(3)
H[21) .111(2) .056(4) -.871(1) .0473
H(31) -.034(2) .068(4) -.801(1) .0485
H(51) -.150(2) -.536(4) -.846(1) .0515
H(61) -.010(2) -.564(4) -.916(1) .0492
H(81) .124(2) .025(4) -.982(1) .0525
H(91) .264(2) .007(5) -1.054(1) .0654
H(101) .385(3) -.314(5) -1.057(1) .0841
H(111) .360(3) -.615(5) -.993(1) .0749
H(121) .213(2) -.579(4) -.925(1) .0597
H(131) -.227(2) -.347(5) -.759(1) .0565
H(132) -.156(2) -.151(4) -.729(1) .0565
H(151) -.274(2) .185(4) -.737(1) .0549
H(161) -.448(3) .382(5) -.770(1) 0.730
H(171) -.601(4) .259(6) -.852(2) .1169
H(181) -.571(3) -.087(5) -.896(1) .0726
H(191) -.392(2) -.286(4) -.862(1) .0555
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(6) 117.3(2) yes
C(2) C(1) C(7) 121.1(2) yes
C(6) C(1) C(7) 121.6(2) yes
C(1) C(2) C(3) 121.2(3) yes
C(2) C(3) C(4) 121.5(3) yes
C(3) C(4) C(5) 117.4(2) yes
C(3) C(4) C(13) 120.5(3) yes
C(5) C(4) C(13) 122.0(3) yes
C(4) C(5) C(6) 121.6(3) yes
C(1) C(6) C(5) 121.0(3) yes
C(1) C(7) C(8) 121.3(2) yes
C(1) C(7) C(12) 121.3(2) yes
C(8) C(7) C(12) 117.5(3) yes
C(7) C(8) C(9) 121.1(3) yes
C(8) C(9) C(10) 120.1(3) yes
C(9) C(10) C(11) 119.6(3) yes
C(10) C(11) C(12) 120.4(3) yes
C(7) C(12) C(11) 121.3(3) yes
C(4) C(13) C(14) 113.4(2) yes
C(13) C(14) C(15) 120.7(3) yes
C(13) C(14) C(19) 120.6(3) yes
C(15) C(14) C(19) 118.7(3) yes
C(14) C(15) C(16) 120.9(3) yes
C(15) C(16) C(17) 120.3(4) yes
C(16) C(17) C(18) 119.8(3) yes
C(17) C(18) C(19) 120.2(4) yes
C(14) C(19) C(18) 120.0(3) 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) 1.390(3) yes
C(1) C(6) 1.389(4) yes
C(1) C(7) 1.485(4) yes
C(2) C(3) 1.381(4) yes
C(3) C(4) 1.382(4) yes
C(4) C(5) 1.383(4) yes
C(4) C(13) 1.514(4) yes
C(5) C(6) 1.383(4) yes
C(7) C(8) 1.395(4) yes
C(7) C(12) 1.393(4) yes
C(8) C(9) 1.379(4) yes
C(9) C(10) 1.380(5) yes
C(10) C(11) 1.373(5) yes
C(11) C(12) 1.374(4) yes
C(13) C(14) 1.513(4) yes
C(14) C(15) 1.382(4) yes
C(14) C(19) 1.378(4) yes
C(15) C(16) 1.364(5) yes
C(16) C(17) 1.366(6) yes
C(17) C(18) 1.371(5) yes
C(18) C(19) 1.383(5) yes
