Multifunctional one-dimensional rhodium(i)-semiquinonato complex: substituent effects on crystal structures and solid-state properties.
Mitsumi, Minoru; Ohtake, Shoji; Kakuno, Yuki; Komatsu, Yuuki; Ozawa, Yoshiki; Toriumi, Koshiro; Yasuda, Nobuhiro; Azuma, Nobuaki; Miyazaki, Yuji; Inorganic chemistry 53 (2014) 11710–11720; doi:10.1021/ic5019532

data_4341345
_publ_section_title
;
 Multifunctional one-dimensional rhodium(i)-semiquinonato complex:
 substituent effects on crystal structures and solid-state properties.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11710
_journal_page_last               11720
_journal_paper_doi               10.1021/ic5019532
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C20 H26 N2 O4 Rh'
_chemical_formula_sum            'C20 H26 N2 O4 Rh'
_chemical_formula_weight         461.34
_chemical_name_systematic
;
 [Rh(3,6-DBSQ-4,5-(N,N-DEN))(CO)2]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                110.0354(16)
_cell_angle_beta                 97.032(2)
_cell_angle_gamma                93.212(2)
_cell_formula_units_Z            4
_cell_length_a                   6.1926(4)
_cell_length_b                   16.3109(10)
_cell_length_c                   21.7617(16)
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_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      30.029
_cell_measurement_theta_min      1.178
_cell_volume                     2038.2(2)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (A. Altomare, 1999)'
_diffrn_ambient_temperature      250(1)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Rigaku Saturn724 (1x1 bin mode)'
_diffrn_measurement_method       'omega-axis oscillation'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.83077
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.837
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11792
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        29.898
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         1.178
_diffrn_source                   'SPring-8 8GeV synchrotron'
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.644075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       Needle
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0658P)^2^+3.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             6230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5019532_si_004.cif
_cod_data_source_block           '[Rh(3,6-DBSQ-4,5-(N,N-DEN))(CO)2]_250K'
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341345--4341347.cif.
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_cod_database_code               4341345
_shelxl_version_number           2014-3
_shelx_res_checksum              91052
_shelx_hkl_checksum              27586