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_7034189
_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         'C37 H46 Cl N4 O2 Rh, C7 H8, 0.5 (C7 H8)'
_chemical_formula_sum            'C47.5 H58 Cl N4 O2 Rh'
_chemical_formula_weight         855.34
_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                76.3110(10)
_cell_angle_beta                 82.8450(10)
_cell_angle_gamma                66.7150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1915(9)
_cell_length_b                   12.3169(10)
_cell_length_c                   18.8266(16)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.28
_cell_volume                     2107.8(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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23523
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8975
_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    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                9398
_reflns_number_total             10755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00182j2.cif
_cod_data_source_block           compnd_19
_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_original_formula_sum        'C47.50 H58 Cl N4 O2 Rh'
_cod_database_code               7034189