Labile coordination approach for the modulation of the electronic properties of ruthenium(ii) and iridium(iii) complexes within an "N-heterocyclic carbene (NHC)-pyridyl" dynamic platform.
Mondal, Moumita; Ranjeesh, T. K.; Gupta, Suraj K.; Choudhury, Joyanta; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9356–9362; doi:10.1039/c4dt00551a

data_7031062
_publ_section_title
;
 Labile coordination approach for the modulation of the electronic
 properties of ruthenium(ii) and iridium(iii) complexes within an
 &quot;N-heterocyclic carbene (NHC)-pyridyl&quot; dynamic platform.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9356
_journal_page_last               9362
_journal_paper_doi               10.1039/c4dt00551a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C29 H36 Cl3 N3 Ru2, 2(O)'
_chemical_formula_sum            'C29 H36 Cl3 N3 O2 Ru2'
_chemical_formula_weight         767.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.097(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7528(4)
_cell_length_b                   18.8583(7)
_cell_length_c                   13.8022(5)
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.83
_cell_volume                     3054.62(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48958
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0370P)^2^+7.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                5720
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00551a2.cif
_cod_data_source_block           JC_MM_58_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031061--7031062.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7031062