#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:55:38 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/60/7226034.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_7226034
loop_
_publ_author_name
'Xu, Yuanxiang'
'Xie, Zengqi'
'Zhang, Houyu'
'Shen, Fangzhong'
'Ma, Yuguang'
_publ_section_title
;
 Conformational polymorphism of a twisted conjugated molecule:
 controllable torsional motion for crystal growth selectivity
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6824
_journal_paper_doi               10.1039/C6CE01057A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 N2'
_chemical_formula_sum            'C24 H16 N2'
_chemical_formula_weight         332.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8410(14)
_cell_length_b                   7.3130(15)
_cell_length_c                   35.529(7)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1777.5(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         3.191
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0746P)²+0.1863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1329
_reflns_number_total             2018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01057a2.cif
_cod_data_source_block           w
_cod_depositor_comments
'Adding full bibliography for 7226034--7226035.cif.'
_cod_database_code               7226034
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C8(H8), C5(H5), C12(H12), C10(H10), C9(H9), C11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
N1 N 0.0370(3) 0.3803(3) 0.59102(5) 0.0744(6) Uani 1 1 d .
C2 C 0.4063(2) 0.4020(3) 0.57689(5) 0.0431(4) Uani 1 1 d .
C3 C 0.4539(2) 0.4527(3) 0.53742(5) 0.0447(5) Uani 1 1 d .
C7 C 0.5157(2) 0.3119(3) 0.64264(5) 0.0445(5) Uani 1 1 d .
C6 C 0.5409(3) 0.3605(3) 0.60296(5) 0.0485(5) Uani 1 1 d .
H6 H 0.6697 0.3629 0.5946 0.058 Uiso 1 1 calc R
C1 C 0.2013(3) 0.3912(3) 0.58563(5) 0.0495(5) Uani 1 1 d .
C4 C 0.3206(3) 0.4262(3) 0.50838(5) 0.0515(5) Uani 1 1 d .
H4 H 0.1984 0.3773 0.5138 0.062 Uiso 1 1 calc R
C8 C 0.3673(3) 0.3787(3) 0.66567(5) 0.0532(5) Uani 1 1 d .
H8 H 0.2744 0.4583 0.6558 0.064 Uiso 1 1 calc R
C5 C 0.3654(3) 0.4707(3) 0.47179(5) 0.0523(5) Uani 1 1 d .
H5 H 0.2741 0.4495 0.4529 0.063 Uiso 1 1 calc R
C12 C 0.6544(3) 0.1973(3) 0.65875(6) 0.0584(6) Uani 1 1 d .
H12 H 0.7582 0.1555 0.6442 0.070 Uiso 1 1 calc R
C10 C 0.4924(3) 0.2102(3) 0.71813(6) 0.0648(6) Uani 1 1 d .
H10 H 0.4836 0.1754 0.7433 0.078 Uiso 1 1 calc R
C9 C 0.3573(3) 0.3274(3) 0.70304(6) 0.0628(6) Uani 1 1 d .
H9 H 0.2576 0.3730 0.7181 0.075 Uiso 1 1 calc R
C11 C 0.6408(3) 0.1443(3) 0.69594(6) 0.0671(6) Uani 1 1 d .
H11 H 0.7324 0.0639 0.7060 0.081 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
N N 0.0060 0.0030 '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
C6 C2 C3 123.89(16) . .
C6 C2 C1 120.53(17) . .
C1 C2 C3 115.53(15) . .
C4 C3 C2 121.44(16) . .
C4 C3 C5 117.56(16) . 5_666
C5 C3 C2 121.00(16) 5_666 .
C8 C7 C6 124.52(17) . .
C12 C7 C6 117.55(16) . .
C12 C7 C8 117.87(17) . .
C2 C6 C7 129.72(17) . .
C2 C6 H6 115.1 . .
C7 C6 H6 115.1 . .
N1 C1 C2 177.1(2) . .
C3 C4 H4 119.2 . .
C5 C4 C3 121.51(17) . .
C5 C4 H4 119.2 . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.36(19) . .
C9 C8 H8 119.8 . .
C3 C5 H5 119.5 5_666 .
C4 C5 C3 120.93(17) . 5_666
C4 C5 H5 119.5 . .
C7 C12 H12 119.4 . .
C11 C12 C7 121.20(19) . .
C11 C12 H12 119.4 . .
C9 C10 H10 120.2 . .
C9 C10 C11 119.6(2) . .
C11 C10 H10 120.2 . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.86(19) . .
C10 C9 H9 119.6 . .
C12 C11 H11 120.0 . .
C10 C11 C12 120.1(2) . .
C10 C11 H11 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.143(2) .
C2 C3 1.487(2) .
C2 C6 1.341(3) .
C2 C1 1.439(2) .
C3 C4 1.390(2) .
C3 C5 1.396(3) 5_666
C7 C6 1.464(3) .
C7 C8 1.392(3) .
C7 C12 1.389(3) .
C6 H6 0.9300 .
C4 H4 0.9300 .
C4 C5 1.375(3) .
C8 H8 0.9300 .
C8 C9 1.381(3) .
C5 C3 1.396(3) 5_666
C5 H5 0.9300 .
C12 H12 0.9300 .
C12 C11 1.380(3) .
C10 H10 0.9300 .
C10 C9 1.370(3) .
C10 C11 1.373(3) .
C9 H9 0.9300 .
C11 H11 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C3 C4 C5 -179.10(18) . .
C3 C2 C6 C7 178.77(19) . .
C3 C4 C5 C3 -1.1(3) . 5_666
C7 C8 C9 C10 0.0(3) . .
C7 C12 C11 C10 -2.4(4) . .
C6 C2 C3 C4 154.7(2) . .
C6 C2 C3 C5 -25.4(3) . 5_666
C6 C7 C8 C9 -178.8(2) . .
C6 C7 C12 C11 -179.7(2) . .
C1 C2 C3 C4 -22.5(3) . .
C1 C2 C3 C5 157.37(19) . 5_666
C1 C2 C6 C7 -4.2(3) . .
C8 C7 C6 C2 -32.2(3) . .
C8 C7 C12 C11 2.9(3) . .
C5 C3 C4 C5 1.1(3) 5_666 .
C12 C7 C6 C2 150.7(2) . .
C12 C7 C8 C9 -1.7(3) . .
C9 C10 C11 C12 0.5(4) . .
C11 C10 C9 C8 0.7(4) . .
