Unique vapochromism of a paddlewheel-type dirhodium complex accompanied by dynamic structural and phase transitions.
Kataoka, Yusuke; Kohara, Yoshihiro; Yano, Natsumi; Kawamoto, Tatsuya; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14373–14377; doi:10.1039/d0dt02672g

data_7705218
_publ_section_title
;
 Unique vapochromism of a paddlewheel-type dirhodium complex accompanied
 by dynamic structural and phase transitions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14373
_journal_page_last               14377
_journal_paper_doi               10.1039/d0dt02672g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C24 H44 O8 Rh2'
_chemical_formula_weight         666.41
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.037(4)
_cell_angle_beta                 84.396(4)
_cell_angle_gamma                77.057(4)
_cell_formula_units_Z            1
_cell_length_a                   5.2013(3)
_cell_length_b                   8.4703(4)
_cell_length_c                   16.6563(7)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.62
_cell_volume                     704.94(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4243
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.244
_diffrn_reflns_theta_max         24.244
_diffrn_reflns_theta_min         3.723
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         0.484
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2069
_reflns_number_total             2184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02672g2.cif
_cod_data_source_block           '[Rh2(HC)4]n'
_cod_depositor_comments
'Adding full bibliography for 7705218--7705220.cif.'
_cod_database_code               7705218
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7718