Coordination-directed self-assembly of molecular motors: towards a two-wheel drive nanocar.
Li, Menglian; Li, Shaorui; Zhang, Kexin; Chi, Xin; Zhou, Hang; Xu, Hai-Bing; Zhang, Yuexing; Li, Quan; Wang, Dong; Zeng, Ming-Hua; Nanoscale 13 (2021) 16748–16754; doi:10.1039/d1nr05046j

data_1564608
_publ_section_title
;
 Coordination-directed self-assembly of molecular motors: towards a
 two-wheel drive nanocar.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              16748
_journal_page_last               16754
_journal_paper_doi               10.1039/d1nr05046j
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C27 H22 N2 O2'
_chemical_formula_sum            'C27 H22 N2 O2'
_chemical_formula_weight         812.93
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc25nkw9
_audit_creation_date             2020-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-12 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                76.3770(10)
_cell_angle_beta                 89.7630(10)
_cell_angle_gamma                76.2500(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8590(2)
_cell_length_b                   11.9981(2)
_cell_length_c                   16.6267(2)
_cell_measurement_reflns_used    11078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9510
_cell_measurement_theta_min      2.7410
_cell_volume                     2041.88(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      5.00  35.00   0.50    2.69    --  -37.97  57.00 -60.00   60
  2  \w    -39.00 123.00   0.50    2.69    --   37.97  19.00   0.00  324
  3  \w    109.00 160.00   0.50    2.69    --  112.45 107.00 123.00  102
  4  \w    123.00 148.00   0.50    2.69    --  112.45 178.00   0.00   50
  5  \w    107.00 136.00   0.50    2.69    --  112.45 111.00 -90.00   58
  6  \w     62.00 119.00   0.50    2.69    --   37.97 178.00-120.00  114
  7  \w     65.00 146.00   0.50    2.69    --  112.45 178.00-120.00  162
  8  \w     62.00 138.00   0.50    2.69    --  112.45 178.00 -60.00  152
  9  \w     61.00 104.00   0.50    2.69    --  112.45 178.00   0.00   86
 10  \w     60.00 178.00   0.50    2.69    --  112.45  30.00 -30.00  236
 11  \w     82.00 112.00   0.50    2.69    --  112.45-107.00  25.00   60
 12  \w     79.00 108.00   0.50    2.69    --  112.45 -94.00 -30.00   58
 13  \w     43.00 102.00   0.50    2.69    --  112.45 -94.00 -60.00  118
 14  \w     34.00 151.00   0.50    2.69    --  112.45 -77.00 -30.00  234
 15  \w     50.00 107.00   0.50    2.69    --  112.45 -94.00-180.00  114
 16  \w     34.00 106.00   0.50    2.69    --  112.45 -94.00-120.00  144
 17  \w     28.00 141.00   0.50    2.69    --  112.45 -30.00 -30.00  226
 18  \w     20.00  84.00   0.50    2.69    --   37.97-107.00  25.00  128
 19  \w    -49.00 -24.00   0.50    0.67    --    0.00 107.00 123.00   50
 20  \w    -44.00 -14.00   0.50    2.69    --  -37.97 107.00 123.00   60
 21  \w    -83.00 -36.00   0.50    2.69    --  -98.50 107.00 123.00   94
 22  \w    -65.00 -27.00   0.50    2.69    --  -37.97  57.00 -60.00   76
 23  \w    -62.00 -21.00   0.50    2.69    --  -98.50 111.00-120.00   82
 24  \w    -93.00 -37.00   0.50    2.69    --  -98.50 178.00 -60.00  112
 25  \w   -102.00 -37.00   0.50    2.69    --  -98.50 178.00-150.00  130
 26  \w   -126.00-100.00   0.50    2.69    --  -98.50 178.00 -60.00   52
 27  \w   -110.00 -45.00   0.50    2.69    --  -98.50  45.00-180.00  130
 28  \w   -117.00 -11.00   0.50    2.69    --  -37.97 -77.00  30.00  212
 29  \w    -77.00 -52.00   0.50    0.67    --    0.00-178.00-150.00   50
 30  \w   -129.00 -84.00   0.50    2.69    --  -98.50-107.00  25.00   90
 31  \w   -164.00-102.00   0.50    2.69    --  -98.50 -61.00  90.00  124
 32  \w   -161.00 -78.00   0.50    2.69    --  -98.50-111.00  90.00  166
 33  \w   -170.00-128.00   0.50    2.69    --  -98.50 -61.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0370103000
_diffrn_orient_matrix_UB_12      -0.1362047000
_diffrn_orient_matrix_UB_13      0.0240508000
_diffrn_orient_matrix_UB_21      -0.0360544000
_diffrn_orient_matrix_UB_22      0.0010880000
_diffrn_orient_matrix_UB_23      0.0895720000
_diffrn_orient_matrix_UB_31      -0.1368467000
_diffrn_orient_matrix_UB_32      -0.0016595000
_diffrn_orient_matrix_UB_33      -0.0227000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.739
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6409
_reflns_number_total             7281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr05046j2.cif
_cod_data_source_block           hubu-xhb-lml-madapeiti
_cod_depositor_comments
;
Adding full bibliography for 1564608--1564609.cif.

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H44 N4 O4'
_cod_original_formula_weight         812.93
_cod_original_formula_moiety         '2(C27 H22 N2 O2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2041.89(6)
_cod_database_code               1564608
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C110 H92 N8 O6 '
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C11(H11), C5(H5), C41(H41), C40(H40), C10(H10), C36(H36), C50(H50),
 C9(H9), C16(H16), C54(H54), C23(H23), C55(H55), C51(H51), C24(H24), C52(H52),
 C15(H15), C56(H56), C25(H25), C14(H14)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C61(H61A,H61B,
 H61C), C30(H30A,H30B,H30C), C59(H59A,H59B,H59C)
;
_shelx_res_checksum              57416
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.952
_oxdiff_exptl_absorpt_empirical_full_min 0.518