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_4518296
_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'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_length_b                   11.6282(5)
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_cell_volume                     1664.65(12)
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.0366
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_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'microfocus tube'
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_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0763
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_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^)+(0.0477P)^2^+0.5031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1120
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_reflns_number_gt                6440
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4518296--4518313.cif.'
_cod_database_code               4518296
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.658
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_shelx_res_checksum              98043
_shelx_hkl_checksum              49862