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_7704819
_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
'0.17(C216 H72 Ag12 N48 O60 Ru12), 2(C0.33 F O S0.33)'
_chemical_formula_sum            'C36.67 H12 Ag2 F2 N8 O12 Ru2 S0.67'
_chemical_formula_weight         1233.80
_chemical_name_common            Ag_2c
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc25j1vm
_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
;
2020-06-22 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   18.862(2)
_cell_length_b                   26.135(3)
_cell_length_c                   20.514(2)
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      11.58
_cell_measurement_theta_min      2.23
_cell_volume                     10109.7(19)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        12.448
_diffrn_reflns_theta_max         12.448
_diffrn_reflns_theta_min         0.906
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8401.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.799
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.000
_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          0.3450
_refine_ls_wR_factor_ref         0.3826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4119
_reflns_number_total             6171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02233k2.cif
_cod_data_source_block           Ag_2c
_cod_depositor_comments
'Adding full bibliography for 7704814--7704819.cif.'
_cod_original_cell_volume        10110(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7704819
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C28-F3
 1.31 with sigma of 0.02
 C28-F2
 1.31 with sigma of 0.02
 C28-F1
 1.31 with sigma of 0.02
 S1-C28
 1.79 with sigma of 0.02
 N4-C14
 1.13 with sigma of 0.02
 N6-C26
 1.13 with sigma of 0.02
 F3-F2
 2.11 with sigma of 0.04
 F1-F2
 2.11 with sigma of 0.04
3. Others
 Fixed Sof: S2(0.16667) S1(0.33333) O13(0.16667) O10(0.33333) O14(0.33333)
 F5(0.16667) O12(0.33333) O11(0.33333) F3(0.33333) F1(0.33333) F2(0.33333)
 F4(0.33333) C29(0.16667) C28(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C3(H3), C18(H18), C27(H27), C21(H21), C12(H12), C24(H24),
 C15(H15)
;
_shelx_res_checksum              92460
_shelx_fab_checksum              25104
_olex2_submission_special_instructions 'No special instructions were received'