#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:01:19 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203735.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_7203735
loop_
_publ_author_name
'McMurtrie, John'
'Dance, Ian'
_publ_section_title
;
 Engineering the metal-terpy grid with complexes containing 4?-hydroxy
 terpyridine
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              230
_journal_paper_doi               10.1039/b500989h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C30 H22 N6 O2 Ru 2+,2(B F4 1-),H2 O'
_chemical_formula_sum            'C30 H24 B2 F8 N6 O3 Ru'
_chemical_formula_weight         791.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                78.64(2)
_cell_angle_beta                 78.32(2)
_cell_angle_gamma                87.73(2)
_cell_formula_units_Z            2
_cell_length_a                   8.737(2)
_cell_length_b                   9.345(3)
_cell_length_c                   20.224(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1585.4(8)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5735
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.80
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     148
_refine_ls_number_reflns         4866
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4866
_reflns_number_total             5563
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b500989h.txt
_cod_data_source_block           crystal_2b
_cod_database_code               7203735
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Ru 0.49788(3) 0.64281(3) 0.24479(1) 0.0312(1) Uani Ru 1.0
O1A 0.7339(4) 0.7849(4) -0.0637(1) 0.072(1) Uani O 1.0
N1A 0.7169(2) 0.7234(3) 0.2397(1) 0.0366(4) Uani N 1.0
N2A 0.5777(2) 0.6834(2) 0.1441(1) 0.0324(4) Uani N 1.0
N3A 0.3122(3) 0.5735(3) 0.2094(1) 0.0365(4) Uani N 1.0
C1A 0.7809(3) 0.7436(3) 0.2927(1) 0.0466(4) Uani C 1.0
C2A 0.9256(4) 0.8074(4) 0.2827(2) 0.0546(5) Uani C 1.0
C3A 1.0082(3) 0.8520(3) 0.2168(2) 0.0525(5) Uani C 1.0
C4A 0.9450(3) 0.8325(3) 0.1619(1) 0.0446(4) Uani C 1.0
C5A 0.7992(3) 0.7679(3) 0.1744(1) 0.0364(4) Uani C 1.0
C6A 0.7210(3) 0.7431(3) 0.1195(1) 0.0355(4) Uani C 1.0
C7A 0.7790(3) 0.7793(3) 0.0496(1) 0.0453(6) Uani C 1.0
C8A 0.6860(3) 0.7527(2) 0.0050(2) 0.0528(7) Uani C 1.0
C9A 0.5382(3) 0.6911(3) 0.0307(1) 0.0482(6) Uani C 1.0
C10A 0.4869(3) 0.6573(3) 0.1012(1) 0.0373(5) Uani C 1.0
C11A 0.3345(3) 0.5908(3) 0.1397(1) 0.0384(5) Uani C 1.0
C12A 0.2242(4) 0.5436(4) 0.1082(1) 0.0487(5) Uani C 1.0
C13A 0.0889(3) 0.4778(4) 0.1484(2) 0.0549(6) Uani C 1.0
C14A 0.0661(3) 0.4602(3) 0.2186(2) 0.0529(7) Uani C 1.0
C15A 0.1790(3) 0.5088(3) 0.2478(1) 0.0446(6) Uani C 1.0
O1B 0.2314(4) 0.5257(3) 0.5512(1) 0.066(1) Uani O 1.0
N1B 0.4016(3) 0.8448(2) 0.2563(1) 0.0339(5) Uani N 1.0
N2B 0.4137(3) 0.6076(2) 0.3453(1) 0.0328(5) Uani N 1.0
N3B 0.5666(3) 0.4290(2) 0.2740(1) 0.0366(5) Uani N 1.0
C1B 0.4059(3) 0.9674(3) 0.2076(1) 0.0403(5) Uani C 1.0
C2B 0.3388(4) 1.0965(3) 0.2223(2) 0.0464(5) Uani C 1.0
C3B 0.2652(4) 1.1016(3) 0.2885(2) 0.0463(5) Uani C 1.0
C4B 0.2594(3) 0.9777(3) 0.3391(1) 0.0412(5) Uani C 1.0
C5B 0.3284(3) 0.8503(3) 0.3220(1) 0.0348(4) Uani C 1.0
C6B 0.3330(3) 0.7143(3) 0.3734(1) 0.0352(5) Uani C 1.0
C7B 0.2691(3) 0.6917(3) 0.4429(1) 0.0436(6) Uani C 1.0
C8B 0.2899(3) 0.5561(2) 0.4833(2) 0.0500(7) Uani C 1.0
C9B 0.3734(3) 0.4467(3) 0.4538(1) 0.0465(6) Uani C 1.0
C10B 0.4344(3) 0.4760(3) 0.3840(1) 0.0376(5) Uani C 1.0
C11B 0.5234(3) 0.3739(3) 0.3427(1) 0.0389(5) Uani C 1.0
C12B 0.5612(4) 0.2324(3) 0.3706(1) 0.0481(7) Uani C 1.0
C13B 0.6442(4) 0.1456(3) 0.3279(2) 0.0537(9) Uani C 1.0
C14B 0.6879(4) 0.2006(3) 0.2587(2) 0.0515(9) Uani C 1.0
C15B 0.6478(3) 0.3421(3) 0.2332(1) 0.0434(7) Uani C 1.0
OW 0.0230(5) 0.7113(4) 0.6013(2) 0.072(1) Uani O 1.0
B1A 0.81891(21) 0.20308(22) 0.06753(8) 0.063(1) Uani B 1.0
F1A 0.8470(3) 0.1656(3) 0.0044(1) 0.082(1) Uani F 1.0
F2A 0.6963(3) 0.1236(4) 0.1090(1) 0.107(2) Uani F 1.0
F3A 0.9485(3) 0.1752(3) 0.0959(1) 0.089(1) Uani F 1.0
F4A 0.7839(4) 0.3480(3) 0.0609(2) 0.122(3) Uani F 1.0
B1B 0.7912(5) 0.9118(5) 0.4726(2) 0.062(3) Uani B 0.55
F1B 0.6813(8) 0.8548(8) 0.4460(3) 0.083(3) Uani F 0.55
F2B 0.7525(10) 1.0520(5) 0.4786(4) 0.139(4) Uani F 0.55
F3B 0.7978(8) 0.8305(6) 0.5358(2) 0.098(3) Uani F 0.55
F4B 0.9334(6) 0.9097(9) 0.4299(3) 0.129(4) Uani F 0.55
B1B' 0.8131(6) 0.9083(6) 0.4565(2) 0.063(3) Uani B 0.45
F1B' 0.6880(9) 0.8605(10) 0.4362(4) 0.083(3) Uani F 0.45
F2B' 0.9111(10) 0.7943(8) 0.4706(5) 0.129(2) Uani F 0.45
F3B' 0.8906(10) 1.0129(9) 0.4053(3) 0.127(5) Uani F 0.45
F4B' 0.7626(11) 0.9656(9) 0.5141(3) 0.114(3) Uani F 0.45
HO1A 0.8498 0.7994 -0.0754 0.078 Uani H 1.0
HC1A 0.7213 0.7112 0.3408 0.053 Uani H 1.0
HC2A 0.9699 0.8209 0.3229 0.067 Uani H 1.0
HC3A 1.1132 0.8985 0.2087 0.062 Uani H 1.0
HC4A 1.0039 0.8645 0.1137 0.050 Uani H 1.0
HC7A 0.8852 0.8236 0.0314 0.052 Uani H 1.0
HC9A 0.4708 0.6717 -0.0011 0.058 Uani H 1.0
HC12A 0.2423 0.5570 0.0569 0.057 Uani H 1.0
HC13A 0.0082 0.4431 0.1264 0.066 Uani H 1.0
HC14A -0.0313 0.4128 0.2484 0.063 Uani H 1.0
HC15A 0.1617 0.4958 0.2991 0.050 Uani H 1.0
HO1B 0.1529 0.5956 0.5701 0.072 Uani H 1.0
HC1B 0.4594 0.9643 0.1592 0.045 Uani H 1.0
HC2B 0.3439 1.1854 0.1852 0.055 Uani H 1.0
HC3B 0.2160 1.1944 0.3000 0.054 Uani H 1.0
HC4B 0.2061 0.9799 0.3876 0.046 Uani H 1.0
HC7B 0.2093 0.7707 0.4638 0.049 Uani H 1.0
HC9B 0.3887 0.3491 0.4825 0.054 Uani H 1.0
HC12B 0.5286 0.1937 0.4211 0.054 Uani H 1.0
HC13B 0.6723 0.0433 0.3472 0.063 Uani H 1.0
HC14B 0.7480 0.1390 0.2272 0.060 Uani H 1.0
HC15B 0.6800 0.3816 0.1827 0.047 Uani H 1.0
H1OW -0.0673 0.7343 0.5775 0.072 Uani H 1.0
H2OW 0.0724 0.8043 0.6039 0.072 Uani H 1.0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ru N2A 79.19(9) 1_555 1_555 1_555 no
N1A Ru N3A 157.8(1) 1_555 1_555 1_555 no
N1A Ru N1B 89.9(1) 1_555 1_555 1_555 no
N1A Ru N2B 101.29(9) 1_555 1_555 1_555 no
N1A Ru N3B 92.8(1) 1_555 1_555 1_555 no
N2A Ru N3A 78.60(9) 1_555 1_555 1_555 no
N2A Ru N1B 99.32(9) 1_555 1_555 1_555 no
N2A Ru N2B 178.20(8) 1_555 1_555 1_555 no
N2A Ru N3B 102.80(9) 1_555 1_555 1_555 no
N3A Ru N1B 95.0(1) 1_555 1_555 1_555 no
N3A Ru N2B 100.95(9) 1_555 1_555 1_555 no
N3A Ru N3B 90.9(1) 1_555 1_555 1_555 no
N1B Ru N2B 78.96(9) 1_555 1_555 1_555 no
N1B Ru N3B 157.8(1) 1_555 1_555 1_555 no
N2B Ru N3B 78.94(9) 1_555 1_555 1_555 no
Ru N1A C1A 127.4(2) 1_555 1_555 1_555 no
Ru N1A C5A 114.1(2) 1_555 1_555 1_555 no
C1A N1A C5A 118.4(1) 1_555 1_555 1_555 no
Ru N2A C6A 118.7(2) 1_555 1_555 1_555 no
Ru N2A C10A 120.1(2) 1_555 1_555 1_555 no
C6A N2A C10A 121.1(2) 1_555 1_555 1_555 no
Ru N3A C11A 114.4(2) 1_555 1_555 1_555 no
Ru N3A C15A 127.2(2) 1_555 1_555 1_555 no
C11A N3A C15A 118.4(1) 1_555 1_555 1_555 no
N1A C1A C2A 122.2(2) 1_555 1_555 1_555 no
C1A C2A C3A 119.3(2) 1_555 1_555 1_555 no
C2A C3A C4A 119.5(2) 1_555 1_555 1_555 no
C3A C4A C5A 119.3(2) 1_555 1_555 1_555 no
N1A C5A C4A 121.3(2) 1_555 1_555 1_555 no
N1A C5A C6A 115.1(2) 1_555 1_555 1_555 no
C4A C5A C6A 123.6(2) 1_555 1_555 1_555 no
N2A C6A C5A 112.9(2) 1_555 1_555 1_555 no
N2A C6A C7A 120.8(2) 1_555 1_555 1_555 no
C5A C6A C7A 126.3(2) 1_555 1_555 1_555 no
C6A C7A C8A 118.4(2) 1_555 1_555 1_555 no
O1A C8A C7A 122.0(2) 1_555 1_555 1_555 no
O1A C8A C9A 117.6(2) 1_555 1_555 1_555 no
C7A C8A C9A 120.4(3) 1_555 1_555 1_555 no
C8A C9A C10A 118.4(2) 1_555 1_555 1_555 no
N2A C10A C9A 120.8(2) 1_555 1_555 1_555 no
N2A C10A C11A 111.7(2) 1_555 1_555 1_555 no
C9A C10A C11A 127.5(2) 1_555 1_555 1_555 no
N3A C11A C10A 115.2(2) 1_555 1_555 1_555 no
N3A C11A C12A 121.3(2) 1_555 1_555 1_555 no
C10A C11A C12A 123.4(2) 1_555 1_555 1_555 no
C11A C12A C13A 119.3(2) 1_555 1_555 1_555 no
C12A C13A C14A 119.5(2) 1_555 1_555 1_555 no
C13A C14A C15A 119.3(2) 1_555 1_555 1_555 no
N3A C15A C14A 122.2(2) 1_555 1_555 1_555 no
Ru N1B C1B 127.9(2) 1_555 1_555 1_555 no
Ru N1B C5B 113.7(2) 1_555 1_555 1_555 no
C1B N1B C5B 118.4(1) 1_555 1_555 1_555 no
Ru N2B C6B 119.5(2) 1_555 1_555 1_555 no
Ru N2B C10B 119.4(2) 1_555 1_555 1_555 no
C6B N2B C10B 121.1(2) 1_555 1_555 1_555 no
Ru N3B C11B 114.2(2) 1_555 1_555 1_555 no
Ru N3B C15B 127.4(2) 1_555 1_555 1_555 no
C11B N3B C15B 118.4(1) 1_555 1_555 1_555 no
N1B C1B C2B 122.2(2) 1_555 1_555 1_555 no
C1B C2B C3B 119.3(2) 1_555 1_555 1_555 no
C2B C3B C4B 119.5(2) 1_555 1_555 1_555 no
C3B C4B C5B 119.3(2) 1_555 1_555 1_555 no
N1B C5B C4B 121.3(2) 1_555 1_555 1_555 no
N1B C5B C6B 115.8(2) 1_555 1_555 1_555 no
C4B C5B C6B 122.8(2) 1_555 1_555 1_555 no
N2B C6B C5B 112.0(2) 1_555 1_555 1_555 no
N2B C6B C7B 120.8(2) 1_555 1_555 1_555 no
C5B C6B C7B 127.2(2) 1_555 1_555 1_555 no
C6B C7B C8B 118.4(2) 1_555 1_555 1_555 no
O1B C8B C7B 122.0(2) 1_555 1_555 1_555 no
O1B C8B C9B 117.6(2) 1_555 1_555 1_555 no
C7B C8B C9B 120.4(3) 1_555 1_555 1_555 no
C8B C9B C10B 118.4(2) 1_555 1_555 1_555 no
N2B C10B C9B 120.8(2) 1_555 1_555 1_555 no
N2B C10B C11B 112.4(2) 1_555 1_555 1_555 no
C9B C10B C11B 126.8(2) 1_555 1_555 1_555 no
N3B C11B C10B 115.1(2) 1_555 1_555 1_555 no
N3B C11B C12B 121.3(2) 1_555 1_555 1_555 no
C10B C11B C12B 123.5(2) 1_555 1_555 1_555 no
C11B C12B C13B 119.3(2) 1_555 1_555 1_555 no
C12B C13B C14B 119.5(2) 1_555 1_555 1_555 no
C13B C14B C15B 119.3(2) 1_555 1_555 1_555 no
N3B C15B C14B 122.2(2) 1_555 1_555 1_555 no
F1A B1A F2A 109.47 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1A 2.060(2) 1_555 1_555 no
Ru N2A 1.980(2) 1_555 1_555 no
Ru N3A 2.073(2) 1_555 1_555 no
Ru N1B 2.072(2) 1_555 1_555 no
Ru N2B 1.982(2) 1_555 1_555 no
Ru N3B 2.070(2) 1_555 1_555 no
O1A C8A 1.343(4) 1_555 1_555 no
N1A C1A 1.352(2) 1_555 1_555 no
N1A C5A 1.363(3) 1_555 1_555 no
N2A C6A 1.349(2) 1_555 1_555 no
N2A C10A 1.349(2) 1_555 1_555 no
N3A C11A 1.363(3) 1_555 1_555 no
N3A C15A 1.352(2) 1_555 1_555 no
C1A C2A 1.380(3) 1_555 1_555 no
C2A C3A 1.372(3) 1_555 1_555 no
C3A C4A 1.381(3) 1_555 1_555 no
C4A C5A 1.387(3) 1_555 1_555 no
C5A C6A 1.474(3) 1_555 1_555 no
C6A C7A 1.381(3) 1_555 1_555 no
C7A C8A 1.392(3) 1_555 1_555 no
C8A C9A 1.392(3) 1_555 1_555 no
C9A C10A 1.381(3) 1_555 1_555 no
C10A C11A 1.490(3) 1_555 1_555 no
C11A C12A 1.387(3) 1_555 1_555 no
C12A C13A 1.381(3) 1_555 1_555 no
C13A C14A 1.372(3) 1_555 1_555 no
C14A C15A 1.380(3) 1_555 1_555 no
O1B C8B 1.343(4) 1_555 1_555 no
N1B C1B 1.352(2) 1_555 1_555 no
N1B C5B 1.363(3) 1_555 1_555 no
N2B C6B 1.349(2) 1_555 1_555 no
N2B C10B 1.349(2) 1_555 1_555 no
N3B C11B 1.363(3) 1_555 1_555 no
N3B C15B 1.352(2) 1_555 1_555 no
C1B C2B 1.380(3) 1_555 1_555 no
C2B C3B 1.372(3) 1_555 1_555 no
C3B C4B 1.381(3) 1_555 1_555 no
C4B C5B 1.387(3) 1_555 1_555 no
C5B C6B 1.480(3) 1_555 1_555 no
C6B C7B 1.381(3) 1_555 1_555 no
C7B C8B 1.392(3) 1_555 1_555 no
C8B C9B 1.392(3) 1_555 1_555 no
C9B C10B 1.381(3) 1_555 1_555 no
C10B C11B 1.485(3) 1_555 1_555 no
C11B C12B 1.387(3) 1_555 1_555 no
C12B C13B 1.381(3) 1_555 1_555 no
C13B C14B 1.372(3) 1_555 1_555 no
C14B C15B 1.380(3) 1_555 1_555 no
B1A F1A 1.363(1) 1_555 1_555 no
