Synthesis of atomically precise single-crystalline Ru<sub>2</sub>-based coordination polymers.
Gao, Wen-Yang; Van Trieste Iii, Gerard Pierre; Powers, David C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16077–16081; doi:10.1039/d0dt02233k

data_7704818
_publ_section_title
;
 Synthesis of atomically precise single-crystalline Ru<sub>2</sub>-based
 coordination polymers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16077
_journal_page_last               16081
_journal_paper_doi               10.1039/d0dt02233k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C25.58 H16 Ag2 F4.75 N12 O6.75 Ru2 S1.58, 0.5(C F3 O3 S)'
_chemical_formula_sum            'C26.08 H16 Ag2 F6.25 N12 O8.25 Ru2 S2.08'
_chemical_formula_weight         1232.95
_chemical_name_common            Ag_2d
_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
_audit_block_doi                 10.5517/ccdc.csd.cc25j1tl
_audit_creation_date             2020-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.316(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.328(10)
_cell_length_b                   26.528(9)
_cell_length_c                   19.548(7)
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.63
_cell_measurement_theta_min      2.17
_cell_volume                     12357(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29535
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        16.693
_diffrn_reflns_theta_max         16.693
_diffrn_reflns_theta_min         1.149
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8827.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             4753
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     849
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1201
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3341
_refine_ls_wR_factor_ref         0.3825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1952
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02233k2.cif
_cod_data_source_block           Ag_2d
_cod_depositor_comments
'Adding full bibliography for 7704814--7704819.cif.'
_cod_original_cell_volume        12356(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704818
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 S4-C28
 1.79 with sigma of 0.02
 C27-S3
 1.79 with sigma of 0.02
 F12-C28
 1.34 with sigma of 0.02
 C26-S2
 1.79 with sigma of 0.02
 C26-F6
 1.31 with sigma of 0.02
 S1-C25
 1.79 with sigma of 0.02
 C25-F3
 1.31 with sigma of 0.02
 C25-F2
 1.31 with sigma of 0.02
 F1-C25
 1.31 with sigma of 0.02
 S1-O2
 1.42 with sigma of 0.02
 S1-O3
 1.42 with sigma of 0.02
 Ag1-O1
 2.55 with sigma of 0.02
 O4-Ag1
 2.55 with sigma of 0.02
 F5-F6
 2.11 with sigma of 0.04
 F4-F5
 2.11 with sigma of 0.04
 F4-F6
 2.11 with sigma of 0.04
 F2-F3
 2.11 with sigma of 0.04
 F1-F3
 2.11 with sigma of 0.04
 F2-F1
 2.11 with sigma of 0.04
 O1-O2
 2.43 with sigma of 0.04
 O3-O2
 2.43 with sigma of 0.04
 O1-O3
 2.43 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: S3(0.75) F9(0.75) O9(0.75) O11(0.75) O10(0.75) F7(0.75) F8(0.75)
 S4(0.5) O14(0.5) O12(0.5) O13(0.5) F12(0.5) F10(0.5) C27(0.75) F11(0.5)
 C28(0.5) S2(0.5) F6(0.5) O6(0.5) O5(0.5) O4(0.5) C26(0.5) F5(0.5) F4(0.5)
 S1(0.33333) O3(0.33333) O2(0.33333) F3(0.33333) C25(0.33333) F2(0.33333)
 F1(0.33333) O1(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N11(H11), C3(H3A), C6(H6A), N8(H8), C14(H14), C17(H17),
 C12(H12), C20(H20), C5(H5), C18(H18), C24(H24), C10(H10), C23(H23), C9(H9)
;
_shelx_res_checksum              57980
_shelx_fab_checksum              73061
_olex2_submission_special_instructions 'No special instructions were received'