Photoinduced bending of rod-like millimetre-size crystals of a rhodium dithionite complex with n-pentyl moieties.
Nakai, Hidetaka; Matsuba, Kengo; Akimoto, Masataka; Nozaki, Tomonori; Matsumoto, Takahiro; Isobe, Kiyoshi; Irie, Masahiro; Ogo, Seiji; Chemical communications (Cambridge, England) 52 (2016) 4349–4352; doi:10.1039/c6cc00059b

data_7118783
_publ_section_title
;
 Photoinduced bending of rod-like millimetre-size crystals of a rhodium
 dithionite complex with n-pentyl moieties.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4349
_journal_page_last               4352
_journal_paper_doi               10.1039/c6cc00059b
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C30 H50 O4 Rh2 S2'
_chemical_formula_sum            'C30 H50 O4 Rh2 S2'
_chemical_formula_weight         744.65
_chemical_name_systematic        1_Pen
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.362(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.970(6)
_cell_length_b                   25.545(10)
_cell_length_c                   8.975(4)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    108
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.19
_cell_volume                     3176(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      108
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12666
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.190
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            redorange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details
;
 Flack x determined using 2359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.846
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                6076
_reflns_number_total             6531
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc00059b4.cif
_cod_data_source_block           sample1_1Pen
_cod_depositor_comments          'Adding full bibliography for 7118783.cif.'
_cod_original_cell_volume        3177(2)
_cod_database_code               7118783
_shelxl_version_number           2014/6
_shelx_res_checksum              1287