Single Crystal X-ray Diffraction Studies of Two Polymorphic Modifications of the Dicarbonyl-<i>o</i>-Semiquinonato Rhodium Complex at Different Temperatures. Destruction Stimulated by Cooling Versus Stability.
Rumyantcev, Roman V.; Fukin, Georgy K.; Romanenko, Galina V.; Teplova, Irina A.; Bubnov, Michael P.; Cherkasov, Vladimir K.; ACS omega 5 (2020) 32792–32799; doi:10.1021/acsomega.0c05344

data_4518308
_publ_section_title
;
 Single Crystal X-ray Diffraction Studies of Two Polymorphic Modifications
 of the Dicarbonyl-<i>o</i>-Semiquinonato Rhodium Complex at Different
 Temperatures. Destruction Stimulated by Cooling Versus Stability.
;
_journal_issue                   50
_journal_name_full               'ACS omega'
_journal_page_first              32792
_journal_page_last               32799
_journal_paper_doi               10.1021/acsomega.0c05344
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C16 H20 O4 Rh'
_chemical_formula_weight         379.23
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 78.610(3)
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_cell_length_c                   16.5027(13)
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_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.71
_cell_volume                     1611.7(2)
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_computing_structure_refinement  SHELXL-2014/7
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.849542
_exptl_absorpt_correction_T_min  0.625422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       stick
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1543P)^2^+3.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             6943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c05344_si_003.cif
_cod_data_source_block           2_170
_cod_depositor_comments
'Adding full bibliography for 4518296--4518313.cif.'
_cod_database_code               4518308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              84545
_shelx_hkl_checksum              80427