Reaction of Dinuclear Rhodium 4,5-Diazafluorenyl-9-Carboxylate Complexes with H2and CO2
Annibale, Vincent T.; Song, Datong; Organometallics 33 (2014) 2776–; doi:10.1021/om500278a

data_4083339
_publ_section_title
;
 Reaction of Dinuclear Rhodium 4,5-Diazafluorenyl-9-Carboxylate Complexes
 with H2and CO2
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2776
_journal_paper_doi               10.1021/om500278a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C84 H68 N2 O2 P4 Rh2'
_chemical_formula_weight         1467.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                74.982(2)
_cell_angle_beta                 78.300(2)
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_cell_formula_units_Z            2
_cell_length_a                   15.0428(6)
_cell_length_b                   15.4311(5)
_cell_length_c                   17.7863(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      1.623
_cell_volume                     3516.9(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12579
_reflns_number_total             16152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500278a_si_002.cif
_cod_data_source_block           5(toluene)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083337--4083339.cif.
;
_cod_database_code               4083339
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2013-4
_shelx_res_checksum              99679
_shelx_hkl_checksum              65260