#------------------------------------------------------------------------------
#$Date: 2017-07-05 20:05:02 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004004.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_2004004
loop_
_publ_author_name
'Ahmet, M. T.'
'Miller, J. R.'
'Osborne, A. G.'
'Warmsley, J. F.'
_publ_section_title
;
 2,4-Diphenylquinoline and its Sterically Hindered Derivative
 3-Methyl-2,4-diphenylquinoline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2105
_journal_page_last               2108
_journal_paper_doi               10.1107/S0108270195002794
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C22 H17 N'
_chemical_formula_weight         295.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                111.87(2)
_cell_angle_beta                 103.61(1)
_cell_angle_gamma                101.35(2)
_cell_formula_units_Z            2
_cell_length_a                   8.273(2)
_cell_length_b                   10.248(3)
_cell_length_c                   11.113(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      17.11
_cell_volume                     806.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3041
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.38
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.11
_refine_ls_goodness_of_fit_obs   0.478
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     276
_refine_ls_number_reflns         1521
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+(0.02F)²+1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          1521
_reflns_number_total             2827
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            hu1097.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Changing the space group from '-P 2yn' to 'P -1' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.02F)^2^+1]' 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)+(0.02F)^2^+1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        806.5(8)
_cod_database_code               2004004
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
N(1) .3768(4) .9862(4) .6434(3) 3.46(8)
C(2) .2363(5) .9526(4) .6780(4) 3.4(1)
C(3) .2308(5) 1.0251(4) .8140(4) 3.3(1)
C(4) .3744(5) 1.1421(4) .9127(4) 3.2(1)
C(5) .6876(5) 1.2850(5) .9774(4) 4.0(1)
C(6) .8350(6) 1.3085(5) .9412(5) 4.6(1)
C(7) .8263(5) 1.2325(5) .8053(4) 4.5(1)
C(8) .6746(5) 1.1292(5) .7074(4) 3.9(1)
C(9) .5236(5) 1.0979(4) .7440(4) 3.22(9)
C(10) .5297(5) 1.1782(4) .8794(4) 3.12(9)
C(20) .0849(5) .8297(4) .5638(4) 3.4(1)
C(21) .1041(6) .6959(5) .4887(4) 4.4(1)
C(22) -.0360(6) .5805(6) .3835(5) 5.6(1)
C(23) -.2000(6) .6001(6) .3477(5) 5.3(1)
C(24) -.2192(6) .7335(5) .4200(5) 5.1(1)
C(25) -.0809(6) .8471(5) .5259(4) 4.4(1)
C(30) .0740(6) .9702(5) .8505(4) 4.7(1)
C(40) .3702(5) 1.2285(4) 1.0526(4) 3.2(1)
C(41) .4122(6) 1.1855(5) 1.1578(4) 4.3(1)
C(42) .3987(6) 1.2631(5) 1.2845(4) 4.7(1)
C(43) .3501(6) 1.3885(6) 1.3108(4) 4.7(1)
C(44) .3133(6) 1.4360(5) 1.2098(5) 4.8(1)
C(45) .3255(6) 1.3576(5) 1.0824(4) 4.3(1)
H(5) .699(5) 1.344(4) 1.077(4) 5(1)
H(6) .943(5) 1.393(4) 1.020(4) 5(1)
H(7) .926(5) 1.253(4) .786(4) 6(1)
H(8) .661(5) 1.067(4) .605(4) 5(1)
H(21) .216(6) .695(5) .532(4) 8(1)
H(22) -.024(7) .476(6) .322(5) 11(2)
H(23) -.292(6) .497(5) .265(5) 9(2)
H(24) -.329(5) .739(4) .386(4) 6(1)
H(25) -.087(6) .952(5) .578(4) 7(1)
H(30a) .004(6) .864(5) .786(4) 7(1)
H(30b) .117(6) 1.006(5) .965(5) 9(2)
H(30c) -.005(8) 1.018(7) .845(6) 13(2)
H(41) .422(5) 1.076(4) 1.119(4) 6(1)
H(42) .422(5) 1.223(4) 1.346(4) 7(1)
H(43) .351(4) 1.446(4) 1.405(3) 3.8(9)
H(44) .295(6) 1.543(5) 1.245(4) 8(1)
H(45) .300(5) 1.388(4) 1.012(4) 5(1)
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(20) C(2) N(1) 114.3(4) yes
C(20) C(2) C(3) 122.2(4) yes
C(40) C(4) C(3) 120.7(4) yes
C(40) C(4) C(10) 120.3(4) yes
C(30) C(3) C(2) 120.7(4) yes
C(30) C(3) C(4) 120.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.330(5) yes
N(1) C(9) 1.376(5) yes
C(2) C(3) 1.431(6) yes
C(2) C(20) 1.485(6) yes
C(3) C(4) 1.377(6) yes
C(3) C(30) 1.514(6) yes
C(4) C(10) 1.437(6) yes
C(4) C(40) 1.487(6) yes
C(5) C(6) 1.377(7) yes
C(5) C(10) 1.403(6) yes
C(6) C(7) 1.393(8) yes
C(7) C(8) 1.362(7) yes
C(8) C(9) 1.418(6) yes
C(9) C(10) 1.402(6) yes
C(20) C(21) 1.378(7) yes
C(20) C(25) 1.404(6) yes
C(21) C(22) 1.378(7) yes
C(22) C(23) 1.398(8) yes
C(23) C(24) 1.366(8) yes
C(24) C(25) 1.367(7) yes
C(40) C(41) 1.391(6) yes
C(40) C(45) 1.387(6) yes
C(41) C(42) 1.379(7) yes
C(42) C(43) 1.371(8) yes
C(43) C(44) 1.376(8) yes
C(44) C(45) 1.383(7) yes
C(5) H(5) 1.02(4) yes
C(6) H(6) 1.04(5) yes
C(7) H(7) 0.90(5) yes
C(8) H(8) 1.04(5) yes
C(21) H(21) 0.94(6) yes
C(22) H(22) 1.08(7) yes
C(23) H(23) 1.08(6) yes
C(24) H(24) 0.92(5) yes
C(25) H(25) 1.03(5) yes
C(30) H(30a) 1.00(6) yes
C(30) H(30b) 1.12(6) yes
C(30) H(30c) 0.89(8) yes
C(41) H(41) 1.07(5) yes
C(42) H(42) 0.92(5) yes
C(43) H(43) 0.99(4) yes
C(44) H(44) 1.08(6) yes
C(45) H(45) 0.94(5) yes
