#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:01:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714616.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_7714616
loop_
_publ_author_name
'Itoh, Chisa'
'Yoshino, Haruka'
'Kitayama, Taku'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Post-synthetic molecular modifications based on Schiff base condensation
 reactions for designing functional paddlewheel diruthenium(II,II)
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              444
_journal_page_last               448
_journal_paper_doi               10.1039/d3dt03535b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2f0yp3
_audit_creation_date             2022-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1145(7)
_cell_length_b                   16.1659(16)
_cell_length_c                   14.6332(15)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.52
_cell_volume                     1666.3(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         2.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1980
_reflns_number_total             2151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03535b2.cif
_cod_data_source_block           cdag_pmd_180k
_cod_depositor_comments
'Adding full bibliography for 7714614--7714619.cif.'
_cod_database_code               7714616
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.726
_shelx_estimated_absorpt_t_min   0.417
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.500000 0.500000 0.01456(8) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.51317(2) 0.750000 0.02379(8) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.32804(2) 0.750000 0.02493(9) Uani 1 2 d S T P . .
N1 N 0.3156(3) 0.51102(13) 0.61481(16) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.6960(3) 0.40062(13) 0.58159(14) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.6919(2) 0.61208(11) 0.56748(13) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.7007(3) 0.72920(13) 0.66578(15) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.2077(4) 0.51759(14) 0.66512(19) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.8004(3) 0.36942(14) 0.63735(17) 0.0225(5) Uani 1 1 d . . . . .
C3 C 0.6224(3) 0.66002(14) 0.62819(19) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.505310 0.643460 0.646728 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8665(3) 0.75110(14) 0.63923(19) 0.0285(5) Uani 1 1 d . . . . .
H4 H 0.926704 0.800419 0.663489 0.034 Uiso 1 1 calc R . . . .
C5 C 0.9519(3) 0.70500(15) 0.57853(19) 0.0290(5) Uani 1 1 d . . . . .
H5 H 1.070734 0.720823 0.561388 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8590(3) 0.63439(14) 0.54292(17) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.914639 0.601204 0.500333 0.029 Uiso 1 1 calc R . . . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3CC00179B 2023
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 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N2 87.65(8) . 5_666 ?
N1 Cd1 N2 87.66(8) 5_666 . ?
N1 Cd1 N2 92.34(8) . . ?
N1 Cd1 N2 92.34(8) 5_666 5_666 ?
N1 Cd1 N3 89.46(7) . . ?
N1 Cd1 N3 89.46(7) 5_666 5_666 ?
N1 Cd1 N3 90.54(7) 5_666 . ?
N1 Cd1 N3 90.54(7) . 5_666 ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 87.44(7) 5_666 . ?
N2 Cd1 N3 92.56(7) 5_666 5_666 ?
N2 Cd1 N3 87.44(7) . 5_666 ?
N2 Cd1 N3 92.56(7) . . ?
N3 Cd1 N3 180.0 . 5_666 ?
C1 Ag1 Ag2 91.99(7) . 1_455 ?
C1 Ag1 Ag2 91.99(7) 2_556 1_455 ?
C1 Ag1 C1 176.02(13) 2_556 . ?
N4 Ag2 Ag1 128.44(5) 4_646 1_655 ?
N4 Ag2 Ag1 128.44(5) 3_545 1_655 ?
N4 Ag2 N4 103.12(9) 4_646 3_545 ?
C2 Ag2 Ag1 71.66(6) 2_756 1_655 ?
C2 Ag2 Ag1 71.67(6) . 1_655 ?
C2 Ag2 N4 100.34(8) 2_756 4_646 ?
C2 Ag2 N4 102.22(8) . 4_646 ?
C2 Ag2 N4 102.22(8) 2_756 3_545 ?
C2 Ag2 N4 100.33(8) . 3_545 ?
C2 Ag2 C2 143.33(12) . 2_756 ?
C1 N1 Cd1 172.8(2) . . ?
C2 N2 Cd1 161.7(2) . . ?
C3 N3 Cd1 118.28(15) . . ?
C3 N3 C6 116.81(19) . . ?
C6 N3 Cd1 124.68(15) . . ?
C3 N4 Ag2 119.41(15) . 3_455 ?
C3 N4 C4 115.8(2) . . ?
C4 N4 Ag2 123.07(15) . 3_455 ?
N1 C1 Ag1 172.0(2) . . ?
N2 C2 Ag2 171.9(2) . . ?
N3 C3 N4 126.4(2) . . ?
N4 C4 C5 122.3(2) . . ?
C4 C5 C6 117.5(2) . . ?
N3 C6 C5 121.1(2) . . ?
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
Cd1 N1 2.279(2) 5_666 ?
Cd1 N1 2.279(2) . ?
Cd1 N2 2.342(2) . ?
Cd1 N2 2.342(2) 5_666 ?
Cd1 N3 2.3965(18) 5_666 ?
Cd1 N3 2.3964(18) . ?
Ag1 Ag2 2.9928(4) 1_455 ?
Ag1 C1 2.061(3) 2_556 ?
Ag1 C1 2.061(3) . ?
Ag2 N4 2.570(2) 3_545 ?
Ag2 N4 2.570(2) 4_646 ?
Ag2 C2 2.127(2) . ?
Ag2 C2 2.127(2) 2_756 ?
N1 C1 1.141(4) . ?
N2 C2 1.141(3) . ?
N3 C3 1.326(3) . ?
N3 C6 1.339(3) . ?
N4 C3 1.333(3) . ?
N4 C4 1.340(3) . ?
C4 C5 1.366(4) . ?
C5 C6 1.384(3) . ?
