Conformational polymorphism of a twisted conjugated molecule: controllable torsional motion for crystal growth selectivity
Xu, Yuanxiang; Xie, Zengqi; Zhang, Houyu; Shen, Fangzhong; Ma, Yuguang; CrystEngComm 18 (2016) 6824–; doi:10.1039/C6CE01057A

data_7226035
_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         '2(C12 H8 N)'
_chemical_formula_sum            'C24 H16 N2'
_chemical_formula_weight         332.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 100.459(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.818(6)
_cell_length_b                   6.8919(8)
_cell_length_c                   9.7465(12)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1771.5(5)
_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 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.807
_diffrn_reflns_theta_max         24.807
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_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         0.476
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0790
_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/[\s^2^(Fo^2^)+(0.1323P)^2^+0.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1627
_reflns_number_total             3034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01057a2.cif
_cod_data_source_block           w1
_cod_depositor_comments
'Adding full bibliography for 7226034--7226035.cif.'
_cod_database_code               7226035
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.759(5) 0.241(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C35A-C36 \\sim C36-C35
 with sigma of 0.02
 C27-C36 \\sim C36-C27A
 with sigma of 0.02
 C33A-C36 \\sim C36-C33
 with sigma of 0.02
 N34A-C36 \\sim C36-N34
 with sigma of 0.02
 N34A-C27A \\sim N34-C27
 with sigma of 0.02
4. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Others
 Sof(N34A)=Sof(C33A)=Sof(C27A)=Sof(C35A)=Sof(H35A)=Sof(C28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C33)=Sof(N34)=
 Sof(C35)=Sof(H35)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C29(H29), C30(H30), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C35A(H35A), C29A(H29A), C30A(H30A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'