#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033187
loop_
_publ_author_name
'Patel, Jully'
'Majee, Karunamay'
'Ahma Combining Dot Below D, Ejaz'
'Tanaka, Koji'
'Padhi, Sumanta Kumar'
_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       'φ and ω 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/[σ²(Fo²)+(0.1893P)²] where P=(Fo²+2Fc²)/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
#BEGIN Tags that were not found in dictionaries:
_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'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
P1 P 0.0 0.1849(2) 0.25 0.0558(10) Uani 1.000000 2 S T P 1
N1 N 0.1694(4) 0.0068(5) 0.2163(4) 0.0440(17) Uani 1.000000 1 . . . 4
N2 N 0.5786(4) 0.1896(4) 0.5595(4) 0.0349(14) Uani 1.000000 1 . . . 4
H2 H 0.5638(4) 0.2270(4) 0.5950(4) 0.0419(17) Uiso 1.000000 1 R . . 4
C1 C 0.2808(6) -0.0832(5) 0.1857(5) 0.0378(18) Uani 1.000000 1 . . . 4
H1 H 0.3459(6) -0.1028(5) 0.2047(5) 0.045(2) Uiso 1.000000 1 R . . 4
C2 C 0.2004(6) -0.1238(6) 0.1023(6) 0.053(2) Uani 1.000000 1 . . . 4
H2a H 0.2119(6) -0.1676(6) 0.0632(6) 0.064(3) Uiso 1.000000 1 R . . 4
C3 C 0.1033(6) -0.0994(6) 0.0770(6) 0.054(2) Uani 1.000000 1 . . . 4
H3 H 0.0488(6) -0.1266(6) 0.0215(6) 0.065(3) Uiso 1.000000 1 R . . 4
C4 C 0.0895(6) -0.0350(6) 0.1352(6) 0.058(2) Uani 1.000000 1 . . . 4
H4 H 0.0245(6) -0.0187(6) 0.1200(6) 0.069(3) Uiso 1.000000 1 R . . 4
C5 C 0.2653(5) -0.0138(5) 0.2410(5) 0.0321(17) Uani 1.000000 1 . . . 4
C6 C 0.3461(5) 0.0380(5) 0.3240(5) 0.0359(17) Uani 1.000000 1 . . . 4
C7 C 0.3274(5) 0.0977(5) 0.3888(5) 0.0371(18) Uani 1.000000 1 . . . 4
H7 H 0.2626(5) 0.1040(5) 0.3792(5) 0.044(2) Uiso 1.000000 1 R . . 4
C8 C 0.4052(5) 0.1457(5) 0.4650(5) 0.0361(18) Uani 1.000000 1 . . . 4
H8 H 0.3923(5) 0.1842(5) 0.5071(5) 0.043(2) Uiso 1.000000 1 R . . 4
C9 C 0.5024(5) 0.1389(5) 0.4816(5) 0.0316(17) Uani 1.000000 1 . . . 4
C10 C 0.6782(5) 0.1819(5) 0.5819(5) 0.0335(17) Uani 1.000000 1 . . . 4
C11 C 0.7513(5) 0.2325(5) 0.6652(5) 0.0383(18) Uani 1.000000 1 . . . 4
H11 H 0.7322(5) 0.2708(5) 0.7029(5) 0.046(2) Uiso 1.000000 1 R . . 4
C12 C 0.8521(5) 0.2256(5) 0.6915(5) 0.045(2) Uani 1.000000 1 . . . 4
H12 H 0.9008(5) 0.2581(5) 0.7474(5) 0.054(2) Uiso 1.000000 1 R . . 4
C13 C 0.8798(6) 0.1688(6) 0.6329(5) 0.050(2) Uani 1.000000 1 . . . 4
H13 H 0.9469(6) 0.1642(6) 0.6492(5) 0.060(3) Uiso 1.000000 1 R . . 4
C14 C 0.8083(5) 0.1212(6) 0.5528(5) 0.045(2) Uani 1.000000 1 . . . 4
H14 H 0.8276(5) 0.0838(6) 0.5148(5) 0.053(2) Uiso 1.000000 1 R . . 4
C15 C 0.7064(5) 0.1256(5) 0.5248(5) 0.0331(17) Uani 1.000000 1 . . . 4
C16 C 0.6284(5) 0.0727(5) 0.4338(5) 0.0370(18) Uani 1.000000 1 . . . 4
H16 H 0.6433(5) 0.0377(5) 0.3909(5) 0.044(2) Uiso 1.000000 1 R . . 4
C17 C 0.5245(5) 0.0824(5) 0.4196(4) 0.0301(16) Uani 1.000000 1 . . . 4
C18 C 0.4456(5) 0.0316(5) 0.3438(5) 0.0325(17) Uani 1.000000 1 . . . 4
H18 H 0.4597(5) -0.0088(5) 0.3039(5) 0.039(2) Uiso 1.000000 1 R . . 4
F1 F 0.1077(13) 0.2000(12) 0.250(2) 0.106(9) Uani 0.321240 1 . . . 1
F3 F -0.056(3) 0.1966(13) 0.1268(7) 0.121(10) Uani 0.321240 1 . . . 1
F19 F 0.0520(7) 0.1766(5) 0.1757(7) 0.054(2) Uani 0.678760 1 . . . 2
F1A F -0.0846(6) 0.1009(9) 0.1805(8) 0.125(5) Uani 0.678760 1 . . . 2
F1B F 0.0 0.3059(7) 0.25 0.103(5) Uani 0.642490 2 S T P 1
F1C F -0.0938(9) 0.2462(10) 0.1649(9) 0.144(5) Uani 0.678760 1 . . . 2
F1D F 0.0 0.0706(6) 0.25 0.176(11) Uani 0.642490 2 S T P 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09672 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 P1 F1 165.2(12) 2 .
F3 P1 F1 86.8(14) 2 2
F3 P1 F1 86.8(14) . .
F3 P1 F1 91.7(14) 2 .
F3 P1 F1 91.7(14) . 2
F3 P1 F3 168.5(13) . 2
F1B P1 F1 82.6(6) . 2
F1B P1 F1 82.6(6) . .
F1B P1 F3 84.2(6) . .
F1B P1 F3 84.2(6) . 2
F1D P1 F1 97.4(6) . .
F1D P1 F1 97.4(6) . 2
F1D P1 F3 95.8(6) . 2
F1D P1 F3 95.8(6) . .
F1D P1 F1B 180.0 . .
C5 N1 C4 121.5(7) . .
C9 N2 H2 119.0(4) . .
C10 N2 H2 119.0(4) . .
C10 N2 C9 122.1(6) . .
C2 C1 H1 119.7(5) . .
C5 C1 H1 119.7(4) . .
C5 C1 C2 120.7(7) . .
H2a C2 C1 120.0(5) . .
C3 C2 C1 120.1(7) . .
C3 C2 H2a 120.0(5) . .
H3 C3 C2 120.8(5) . .
C4 C3 C2 118.3(7) . .
C4 C3 H3 120.8(5) . .
C3 C4 N1 121.4(8) . .
H4 C4 N1 119.3(5) . .
H4 C4 C3 119.3(5) . .
C1 C5 N1 117.8(6) . .
C6 C5 N1 118.4(7) . .
C6 C5 C1 123.8(7) . .
C7 C6 C5 121.6(6) . .
C18 C6 C5 121.6(6) . .
C18 C6 C7 116.8(6) . .
H7 C7 C6 120.2(4) . .
C8 C7 C6 119.6(7) . .
C8 C7 H7 120.2(4) . .
H8 C8 C7 118.9(4) . .
C9 C8 C7 122.2(7) . .
C9 C8 H8 118.9(4) . .
C8 C9 N2 120.0(6) . .
C17 C9 N2 119.5(6) . .
C17 C9 C8 120.5(6) . .
C11 C10 N2 118.3(6) . .
C15 C10 N2 121.7(6) . .
C15 C10 C11 120.1(6) . .
H11 C11 C10 119.9(4) . .
C12 C11 C10 120.2(7) . .
C12 C11 H11 119.9(4) . .
H12 C12 C11 120.3(4) . .
C13 C12 C11 119.4(7) . .
C13 C12 H12 120.3(4) . .
H13 C13 C12 120.3(4) . .
C14 C13 C12 119.5(7) . .
C14 C13 H13 120.3(5) . .
H14 C14 C13 118.6(5) . .
C15 C14 C13 122.8(7) . .
C15 C14 H14 118.6(4) . .
C14 C15 C10 118.2(6) . .
C16 C15 C10 120.5(6) . .
C16 C15 C14 121.3(6) . .
H16 C16 C15 123.4(4) . .
C17 C16 C15 113.1(6) . .
C17 C16 H16 123.4(4) . .
C16 C17 C9 122.8(6) . .
C18 C17 C9 117.2(6) . .
C18 C17 C16 119.9(6) . .
C17 C18 C6 123.6(6) . .
H18 C18 C6 118.2(4) . .
H18 C18 C17 118.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1 1.659(10) .
P1 F1 1.659(10) 2
P1 F3 1.642(9) .
P1 F3 1.642(9) 2
P1 F1B 1.705(9) .
P1 F1D 1.611(9) .
N1 C4 1.372(9) .
N1 C5 1.351(8) .
N2 H2 0.8600 .
N2 C9 1.384(8) .
N2 C10 1.388(8) .
C1 H1 0.9300 .
C1 C2 1.385(9) .
C1 C5 1.383(10) .
C2 H2a 0.9300 .
C2 C3 1.379(11) .
C3 H3 0.9300 .
C3 C4 1.353(11) .
C4 H4 0.9300 .
C5 C6 1.457(9) .
C6 C7 1.424(9) .
C6 C18 1.398(9) .
C7 H7 0.9300 .
C7 C8 1.364(9) .
C8 H8 0.9300 .
C8 C9 1.380(9) .
C9 C17 1.394(9) .
C10 C11 1.405(9) .
C10 C15 1.389(9) .
C11 H11 0.9300 .
C11 C12 1.390(9) .
C12 H12 0.9300 .
C12 C13 1.406(10) .
C13 H13 0.9300 .
C13 C14 1.351(9) .
C14 H14 0.9300 .
C14 C15 1.397(9) .
C15 C16 1.508(9) .
C16 H16 0.9300 .
C16 C17 1.497(9) .
C17 C18 1.391(9) .
C18 H18 0.9300 .
#BEGIN Loops that were not found in dictionaries:
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P1 F1 1 1
P1 F3 1 1
P1 F19 1 1
P1 F1A 1 1
P1 F1B 1 1
P1 F1C 1 1
P1 F1D 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.6581 0.0305 0.0472
#END Loops that were not found in dictionaries
