#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/56/7015636.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_7015636
loop_
_publ_author_name
'Di Nicola, C.'
'Garau, F.'
'Marchetti, F.'
'Monari, M.'
'Pandolfo, L.'
'Pettinari, C.'
'Venzo, A.'
_publ_section_title
;
 Synthesis, characterization, crystal structure and preliminary
 reactivity behaviour of new heteropolytopic ligands based on the
 1,3,5-triazine spacer and pyrazolyl, tris-pyrazolylmethyl and
 tris-pyrazolylethoxy bonding fragments.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4941
_journal_page_last               4953
_journal_paper_doi               10.1039/c0dt01787f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C20 H24 N6 Ru 2+), (Cl -1), (O H -1), 2(H2 O)'
_chemical_formula_sum            'C20 H29 Cl N6 O3 Ru'
_chemical_formula_weight         538.01
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.7100(10)
_cell_angle_beta                 87.8190(10)
_cell_angle_gamma                62.4560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8075(10)
_cell_length_b                   11.1046(11)
_cell_length_c                   12.2293(15)
_cell_measurement_reflns_used    4133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.31
_cell_volume                     1153.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'SCHAKAL99 (Keller 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9892
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_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/[σ²(Fo²)+(0.0814P)²+1.0040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4682
_reflns_number_total             5149
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01787f.txt
_cod_data_source_block           comp-10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74523(2) 0.08788(3) 0.28400(2) 0.02438(11) Uani 1 1 d . . .
N1 N 0.9334(3) 0.0243(3) 0.2136(3) 0.0313(6) Uani 1 1 d . . .
N2 N 0.9604(3) 0.1334(3) 0.1284(3) 0.0319(6) Uani 1 1 d . . .
N3 N 0.6521(3) 0.2520(3) 0.0970(3) 0.0285(6) Uani 1 1 d . . .
N4 N 0.7233(3) 0.3214(3) 0.0270(2) 0.0287(6) Uani 1 1 d . . .
N5 N 0.7852(3) 0.2580(3) 0.2818(3) 0.0288(6) Uani 1 1 d . . .
N6 N 0.8334(3) 0.3304(3) 0.1843(3) 0.0304(6) Uani 1 1 d . . .
C4 C 0.5358(4) 0.3029(4) 0.0187(3) 0.0322(7) Uani 1 1 d . . .
H4 H 0.4655 0.2760 0.0407 0.039 Uiso 1 1 calc R . .
C5 C 0.5341(4) 0.4012(4) -0.0998(3) 0.0348(7) Uani 1 1 d . . .
H5 H 0.4651 0.4500 -0.1701 0.042 Uiso 1 1 calc R . .
C6 C 0.6547(4) 0.4117(4) -0.0922(3) 0.0345(7) Uani 1 1 d . . .
H6 H 0.6835 0.4696 -0.1565 0.041 Uiso 1 1 calc R . .
C9 C 0.8542(4) 0.4357(4) 0.1961(4) 0.0371(8) Uani 1 1 d . . .
H9 H 0.8870 0.4979 0.1412 0.045 Uiso 1 1 calc R . .
C8 C 0.8169(5) 0.4319(5) 0.3060(4) 0.0425(9) Uani 1 1 d . . .
H8 H 0.8199 0.4909 0.3406 0.051 Uiso 1 1 calc R . .
C7 C 0.7738(4) 0.3223(4) 0.3549(3) 0.0363(8) Uani 1 1 d . . .
H7 H 0.7415 0.2972 0.4287 0.044 Uiso 1 1 calc R . .
C3 C 1.0854(4) 0.0710(5) 0.0956(4) 0.0412(9) Uani 1 1 d . . .
H3 H 1.1250 0.1235 0.0390 0.049 Uiso 1 1 calc R . .
C2 C 1.1435(4) -0.0839(5) 0.1606(5) 0.0485(10) Uani 1 1 d . . .
H2 H 1.2300 -0.1577 0.1571 0.058 Uiso 1 1 calc R . .
C1 C 1.0470(4) -0.1098(4) 0.2335(4) 0.0401(8) Uani 1 1 d . . .
H1 H 1.0595 -0.2058 0.2879 0.048 Uiso 1 1 calc R . .
C16 C 0.8084(6) -0.0060(6) 0.5904(4) 0.0570(12) Uani 1 1 d . . .
H16A H 0.8062 -0.0796 0.6679 0.086 Uiso 1 1 calc R . .
H16B H 0.7532 0.0948 0.5834 0.086 Uiso 1 1 calc R . .
H16C H 0.9050 -0.0285 0.5861 0.086 Uiso 1 1 calc R . .
C12 C 0.7470(4) -0.0132(5) 0.4868(3) 0.0388(8) Uani 1 1 d . . .
C13 C 0.8298(4) -0.1296(4) 0.4552(3) 0.0389(8) Uani 1 1 d . . .
H13 H 0.9237 -0.1993 0.4969 0.047 Uiso 1 1 calc R . .
C14 C 0.7738(4) -0.1439(4) 0.3609(3) 0.0359(8) Uani 1 1 d . . .
H14 H 0.8315 -0.2231 0.3424 0.043 Uiso 1 1 calc R . .
C15 C 0.6327(4) -0.0403(4) 0.2951(3) 0.0308(7) Uani 1 1 d . . .
C10 C 0.5483(4) 0.0825(4) 0.3252(3) 0.0318(7) Uani 1 1 d . . .
H10 H 0.4550 0.1539 0.2824 0.038 Uiso 1 1 calc R . .
C11 C 0.6045(4) 0.0957(5) 0.4176(3) 0.0363(8) Uani 1 1 d . . .
H11 H 0.5486 0.1767 0.4346 0.044 Uiso 1 1 calc R . .
C17 C 0.5717(4) -0.0577(4) 0.1967(4) 0.0375(8) Uani 1 1 d . . .
H17 H 0.4901 0.0421 0.1420 0.045 Uiso 1 1 calc R . .
C18 C 0.5169(6) -0.1698(7) 0.2593(6) 0.0643(14) Uani 1 1 d . . .
H18A H 0.4897 -0.1929 0.2000 0.096 Uiso 1 1 calc R . .
H18B H 0.4358 -0.1248 0.2923 0.096 Uiso 1 1 calc R . .
H18C H 0.5905 -0.2624 0.3249 0.096 Uiso 1 1 calc R . .
C19 C 0.6778(6) -0.1059(6) 0.1185(5) 0.0546(11) Uani 1 1 d . . .
H19A H 0.7134 -0.0355 0.0843 0.082 Uiso 1 1 calc R . .
H19B H 0.6316 -0.1057 0.0528 0.082 Uiso 1 1 calc R . .
H19C H 0.7554 -0.2070 0.1689 0.082 Uiso 1 1 calc R . .
C20 C 0.8557(4) 0.2917(4) 0.0840(3) 0.0300(7) Uani 1 1 d . . .
H20 H 0.8896 0.3551 0.0225 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.20783(11) 0.31020(13) 0.11711(10) 0.0500(3) Uani 1 1 d . . .
O1 O 0.1001(3) 0.5235(2) 0.4391(2) 0.0319(5) Uani 1 1 d D . .
H1A H 0.1246(3) 0.5822(3) 0.3844(2) 0.038 Uiso 1 1 d D . .
O2W O 0.4296(3) 0.4655(3) 0.4270(2) 0.0618(9) Uani 1 1 d R . .
H2W H 0.5041 0.3871 0.5016 0.074 Uiso 1 1 d R . .
H21W H 0.4181 0.3987 0.4005 0.074 Uiso 1 1 d R . .
O3W O 0.0491(3) 0.5924(3) 0.1681(2) 0.0619(9) Uani 1 1 d RD . .
H3W H 0.0972 0.5043 0.1731 0.074 Uiso 1 1 d RD . .
H31W H 0.0423 0.5805 0.2404 0.074 Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Ru1 N5 83.55(11) . . ?
N1 Ru1 N3 82.88(11) . . ?
N5 Ru1 N3 81.61(11) . . ?
N1 Ru1 C10 152.80(13) . . ?
N5 Ru1 C10 122.69(12) . . ?
N3 Ru1 C10 93.31(12) . . ?
N1 Ru1 C11 159.86(14) . . ?
N5 Ru1 C11 96.23(13) . . ?
N3 Ru1 C11 117.08(13) . . ?
C10 Ru1 C11 37.12(14) . . ?
N1 Ru1 C14 91.97(13) . . ?
N5 Ru1 C14 154.68(13) . . ?
N3 Ru1 C14 122.67(13) . . ?
C10 Ru1 C14 67.43(13) . . ?
C11 Ru1 C14 79.61(15) . . ?
N1 Ru1 C13 95.20(13) . . ?
N5 Ru1 C13 117.65(13) . . ?
N3 Ru1 C13 160.41(13) . . ?
C10 Ru1 C13 79.47(14) . . ?
C11 Ru1 C13 66.98(15) . . ?
C14 Ru1 C13 37.75(14) . . ?
N1 Ru1 C15 115.18(12) . . ?
N5 Ru1 C15 160.67(13) . . ?
N3 Ru1 C15 95.43(12) . . ?
C10 Ru1 C15 38.13(13) . . ?
C11 Ru1 C15 67.98(14) . . ?
C14 Ru1 C15 37.08(13) . . ?
C13 Ru1 C15 67.64(13) . . ?
N1 Ru1 C12 122.14(14) . . ?
N5 Ru1 C12 94.03(13) . . ?
N3 Ru1 C12 154.15(14) . . ?
C10 Ru1 C12 67.54(14) . . ?
C11 Ru1 C12 37.72(15) . . ?
C14 Ru1 C12 67.33(15) . . ?
C13 Ru1 C12 36.65(15) . . ?
C15 Ru1 C12 80.27(13) . . ?
C1 N1 N2 104.8(3) . . ?
C1 N1 Ru1 134.7(3) . . ?
N2 N1 Ru1 120.5(2) . . ?
C3 N2 N1 111.8(3) . . ?
C3 N2 C20 129.4(3) . . ?
N1 N2 C20 118.8(3) . . ?
C4 N3 N4 104.8(3) . . ?
C4 N3 Ru1 135.3(2) . . ?
N4 N3 Ru1 119.6(2) . . ?
C6 N4 N3 111.6(3) . . ?
C6 N4 C20 129.0(3) . . ?
N3 N4 C20 119.4(3) . . ?
C7 N5 N6 104.8(3) . . ?
C7 N5 Ru1 136.2(3) . . ?
N6 N5 Ru1 119.0(2) . . ?
C9 N6 N5 112.2(3) . . ?
C9 N6 C20 127.5(3) . . ?
N5 N6 C20 120.3(3) . . ?
N3 C4 C5 111.0(3) . . ?
N3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C6 C5 C4 106.0(3) . . ?
C6 C5 H5 127.0 . . ?
C4 C5 H5 127.0 . . ?
N4 C6 C5 106.6(3) . . ?
N4 C6 H6 126.7 . . ?
C5 C6 H6 126.7 . . ?
N6 C9 C8 105.9(3) . . ?
N6 C9 H9 127.0 . . ?
C8 C9 H9 127.0 . . ?
C9 C8 C7 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N5 C7 C8 110.9(3) . . ?
N5 C7 H7 124.6 . . ?
C8 C7 H7 124.6 . . ?
N2 C3 C2 107.1(3) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N1 C1 C2 110.2(4) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C16 119.8(4) . . ?
C11 C12 C16 122.4(4) . . ?
C13 C12 Ru1 70.1(2) . . ?
C11 C12 Ru1 69.28(19) . . ?
C16 C12 Ru1 132.3(3) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 Ru1 73.2(2) . . ?
C14 C13 Ru1 71.0(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
Ru1 C13 H13 128.9 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 Ru1 72.56(19) . . ?
C13 C14 Ru1 71.2(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
Ru1 C14 H14 129.2 . . ?
C14 C15 C10 117.5(3) . . ?
C14 C15 C17 121.1(3) . . ?
C10 C15 C17 121.4(3) . . ?
C14 C15 Ru1 70.36(19) . . ?
C10 C15 Ru1 69.65(19) . . ?
C17 C15 Ru1 131.4(2) . . ?
C11 C10 C15 120.9(3) . . ?
C11 C10 Ru1 71.4(2) . . ?
C15 C10 Ru1 72.23(18) . . ?
C11 C10 H10 119.5 . . ?
C15 C10 H10 119.5 . . ?
Ru1 C10 H10 129.3 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 Ru1 71.46(19) . . ?
C12 C11 Ru1 73.0(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
Ru1 C11 H11 128.4 . . ?
C15 C17 C19 112.7(3) . . ?
C15 C17 C18 108.4(4) . . ?
C19 C17 C18 112.1(4) . . ?
C15 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 N6 110.2(3) . . ?
N2 C20 N4 109.8(3) . . ?
N6 C20 N4 109.8(3) . . ?
N2 C20 H20 109.0 . . ?
N6 C20 H20 109.0 . . ?
N4 C20 H20 109.0 . . ?
H2W O2W H21W 99.5 . . ?
H3W O3W H31W 107.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.105(3) . ?
Ru1 N5 2.114(3) . ?
Ru1 N3 2.117(3) . ?
Ru1 C10 2.191(3) . ?
Ru1 C11 2.190(3) . ?
Ru1 C14 2.196(3) . ?
Ru1 C13 2.199(4) . ?
Ru1 C15 2.225(3) . ?
Ru1 C12 2.239(3) . ?
N1 C1 1.344(5) . ?
N1 N2 1.366(4) . ?
N2 C3 1.340(5) . ?
N2 C20 1.434(4) . ?
N3 C4 1.337(4) . ?
N3 N4 1.362(4) . ?
N4 C6 1.351(4) . ?
N4 C20 1.444(4) . ?
N5 C7 1.335(4) . ?
N5 N6 1.364(4) . ?
N6 C9 1.352(4) . ?
N6 C20 1.441(4) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C8 1.378(6) . ?
C9 H9 0.9300 . ?
C8 C7 1.392(6) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C3 C2 1.362(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.398(6) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C16 C12 1.501(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 C13 1.396(6) . ?
C12 C11 1.433(6) . ?
C13 C14 1.422(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(5) . ?
C14 H14 0.9300 . ?
C15 C10 1.443(5) . ?
C15 C17 1.515(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C17 C19 1.517(6) . ?
C17 C18 1.523(6) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
O1 H1A 0.846(3) . ?
O2W H2W 0.9830 . ?
O2W H21W 0.9829 . ?
O3W H3W 0.8441 . ?
O3W H31W 0.8415 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156465
