Temperature-dependent guest reorientation: a reversible order–disorder transformation in a single crystal
Lusi, Matteo; Barbour, Leonard J.; CrystEngComm 16 (2014) 36–; doi:10.1039/c3ce41572d

data_7214106
_publ_section_title
;
 Temperature-dependent guest reorientation: a reversible order--disorder
 transformation in a single crystal
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              36
_journal_paper_doi               10.1039/c3ce41572d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C62 H56 N6 Ni S2'
_chemical_formula_weight         1007.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.028(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4770(4)
_cell_length_b                   23.0584(10)
_cell_length_c                   22.7761(9)
_cell_measurement_temperature    100(2)
_cell_volume                     5434.2(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.466
_diffrn_reflns_theta_min         1.265
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         14861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0419P)^2^+2.5947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10178
_reflns_number_total             14861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41572d.txt
_cod_data_source_block           C:100d3
_cod_original_cell_volume        5434.1(4)
_cod_database_code               7214106
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-3
_shelx_res_checksum              76774
_shelx_hkl_checksum              86609