[Ru(V)(NCN-Me)(bpy)([double bond, length as m-dash]O)](3+) Mediates efficient C-H bond oxidation from NADH analogs in aqueous media rather than water oxidation.
Patel, Jully; Majee, Karunamay; Ahma Combining Dot Below D, Ejaz; Tanaka, Koji; Padhi, Sumanta Kumar; Dalton transactions (Cambridge, England : 2003) 44 (2015) 920–923; doi:10.1039/c4dt02827a

data_7033187
_publ_section_title
;
 [Ru(V)(NCN-Me)(bpy)([double bond, length as m-dash]O)](3+) Mediates
 efficient C-H bond oxidation from NADH analogs in aqueous media rather
 than water oxidation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              920
_journal_page_last               923
_journal_paper_doi               10.1039/c4dt02827a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C18 H13 N2), F6.64 P'
_chemical_formula_sum            'C36 H26 F6.64 N4 P'
_chemical_formula_weight         671.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-13 deposited with the CCDC.
2014-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.227(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.246(16)
_cell_length_b                   14.096(12)
_cell_length_c                   15.181(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2847(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9788
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5240
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.5671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1379.1003
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.7404
_refine_diff_density_min         -0.8850
_refine_diff_density_rms         0.1315
_refine_ls_d_res_high            0.8003
_refine_ls_d_res_low             6.7544
_refine_ls_goodness_of_fit_ref   0.9162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.9141
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2686
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3535
_reflns_number_total             3542
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt02827a2.cif
_cod_data_source_block           PADH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033185--7033187.cif.
;
_cod_database_code               7033187
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F19 \\sim P1-F3 \\sim P1-F1C \\sim P1-F1B \\sim P1-F1A \\sim
P1-F1D
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F19 \\sim F19 \\sim F1A \\sim F1A \\sim F1B \\sim F1C \\sim F1C \\sim F1D \\sim
F1 \\sim F1 \\sim F3 \\sim F3: within 1.7A with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Others
 Fixed Sof: F1(0.32124) F3(0.32124) F19(0.67876) F1A(0.67876) F1B(0.321245)
 F1C(0.67876) F1D(0.321245)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'