C-H Activation of Pyrazolyl Ligands by Ru(II).
Joslin, Evan E.; Quillian, Brandon; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.; Inorganic chemistry 53 (2014) 6270–6279; doi:10.1021/ic500811n

data_4338518
_publ_section_title
;
 C-H Activation of Pyrazolyl Ligands by Ru(II).
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6270
_journal_page_last               6279
_journal_paper_doi               10.1021/ic500811n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C61 H46 B Cl F24 N9 O5 P Ru'
_chemical_formula_weight         1619.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.818(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5204(2)
_cell_length_b                   35.9819(7)
_cell_length_c                   16.6646(3)
_cell_measurement_reflns_used    7880
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.26
_cell_volume                     6806.7(2)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38272
_diffrn_reflns_theta_full        21.76
_diffrn_reflns_theta_max         21.76
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                6392
_reflns_number_total             8046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500811n_si_001.cif
_cod_data_source_block           C61H46BClF24N9O5PRu
_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/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 4338517--4338518.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4338518