Palladium, iridium and ruthenium complexes with acyclic imino-N-heterocyclic carbenes and their application in aqua-phase Suzuki-Miyaura cross-coupling reaction and transfer hydrogenation.
Guo, Xu-Qing; Wang, Ya-Nong; Wang, Dong; Cai, Li-Hua; Chen, Zhen-Xia; Hou, Xiu-Feng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14557–14567; doi:10.1039/c2dt31989f

data_7020593
_publ_section_title
;
 Palladium, iridium and ruthenium complexes with acyclic
 imino-N-heterocyclic carbenes and their application in aqua-phase
 Suzuki-Miyaura cross-coupling reaction and transfer hydrogenation.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14557
_journal_page_last               14567
_journal_paper_doi               10.1039/c2dt31989f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'(C31 H38 Cl Ir N3), 0.5(C H2 Cl2),(Cl),1.5(H2 O)'
_chemical_formula_sum            'C31.5 H42 Cl3 Ir N3 O1.5'
_chemical_formula_weight         785.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.60(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.54(3)
_cell_length_b                   11.423(5)
_cell_length_c                   32.26(2)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.689
_cell_measurement_theta_min      2.388
_cell_volume                     14027(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24896
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.065
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1023P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                7897
_reflns_number_total             12350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31989f.txt
_cod_data_source_block           a10517c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        14025(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31.50 H42 Cl3 Ir N3 O1.50'
_cod_database_code               7020593