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_7705220
_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            'C58 H98 N2 O16 Rh4'
_chemical_formula_weight         1491.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 105.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1315(6)
_cell_length_b                   10.23380(18)
_cell_length_c                   22.3582(4)
_cell_measurement_reflns_used    27922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      1.90
_cell_volume                     6627.8(2)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40020
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.250
_diffrn_reflns_theta_max         24.250
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'Varimax Mo rotating anode'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+27.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9264
_reflns_number_total             10661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02672g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7705218--7705220.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705220
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99425