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_4338517
_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            'C22 H30 Br O3 P Ru'
_chemical_formula_weight         554.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
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_cell_angle_gamma                90.00
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_cell_length_b                   13.8532(4)
_cell_length_c                   23.3707(7)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      36.59
_cell_measurement_theta_min      3.50
_cell_volume                     2299.21(12)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0247
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            55901
_diffrn_reflns_theta_full        37.13
_diffrn_reflns_theta_max         37.13
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_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.6609
_exptl_absorpt_correction_T_min  0.4189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.42
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_refine_diff_density_max         1.237
_refine_diff_density_min         -0.912
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                9282
_reflns_number_total             11678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500811n_si_001.cif
_cod_data_source_block           evan210_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/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.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338517