Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex
Zi-Shuo Yao; Masaki Mito; Takashi Kamachi; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Kazuyuki Takahashi; Kuirun Zhang; Takumi Nakanishi; Soonchul Kang; Shinji Kanegawa; Osamu Sato; Nature Chemistry 6 (2014) 1079–1083; doi:10.1038/nchem.2092

data_1551507
_publ_section_title
;
 Molecular motor-driven abrupt anisotropic shape change in a single
 crystal of a Ni complex
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1079
_journal_page_last               1083
_journal_paper_doi               10.1038/nchem.2092
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C1.33 H4 N1 O0.67 Zn0.17'
_chemical_formula_sum            'C8 H24 N6 O4 Zn'
_chemical_formula_weight         333.70
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.9542(16)
_cell_length_b                   8.9542(16)
_cell_length_c                   10.4330(19)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      30.5333
_cell_measurement_theta_min      3.2734
_cell_volume                     724.4(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3100
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         3.273
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       Prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0425
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                491
_reflns_number_total             503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2092-s11.cif
_cod_data_source_block           3_at_288_K_HT_phase
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        724.4(3)
_cod_database_code               1551507
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.725
_shelxl_version_number           2013-4
_shelx_res_checksum              51491
_shelx_hkl_checksum              45165