Pyridine versus acetonitrile coordination in rhodium-N-heterocyclic carbene square-planar complexes.
Palacios, Laura; Di Giuseppe, Andrea; Castarlenas, Ricardo; Lahoz, Fernando J.; Pérez-Torrente, Jesús J; Oro, Luis A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5777–5789; doi:10.1039/c5dt00182j

data_7034187
_publ_section_title
;
 Pyridine versus acetonitrile coordination in rhodium-N-heterocyclic
 carbene square-planar complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5777
_journal_page_last               5789
_journal_paper_doi               10.1039/c5dt00182j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H56 Cl N3 P Rh, 1.5 (C6 H6)'
_chemical_formula_sum            'C59 H65 Cl N3 P Rh'
_chemical_formula_weight         985.47
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                79.8850(8)
_cell_angle_beta                 78.2321(8)
_cell_angle_gamma                80.9152(8)
_cell_formula_units_Z            2
_cell_length_a                   11.6031(8)
_cell_length_b                   12.7696(9)
_cell_length_c                   17.4596(12)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.27
_cell_volume                     2473.1(3)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  ENCIFER
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker Smart APEX system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28870
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: bencene/hexane'
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+2.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                10165
_reflns_number_total             11338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00182j2.cif
_cod_data_source_block           compnd_12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034186--7034189.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034187