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_7704816
_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         'C19 H14 Ag N2 O5 Ru'
_chemical_formula_sum            'C19 H14 Ag N2 O5 Ru'
_chemical_formula_weight         559.26
_chemical_name_common            Ag_2b
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25j1sk
_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                88.365(13)
_cell_angle_beta                 80.634(12)
_cell_angle_gamma                86.788(13)
_cell_formula_units_Z            2
_cell_length_a                   9.906(9)
_cell_length_b                   10.758(10)
_cell_length_c                   13.971(13)
_cell_measurement_reflns_used    702
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      2.38
_cell_volume                     1466(2)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1083
_diffrn_reflns_av_unetI/netI     0.1474
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9157
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.884
_diffrn_reflns_theta_max         21.884
_diffrn_reflns_theta_min         2.087
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8197.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1024P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1994
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02233k2.cif
_cod_data_source_block           Ag_2b
_cod_depositor_comments
'Adding full bibliography for 7704814--7704819.cif.'
_cod_database_code               7704816
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C11 \\sim C10 \\sim C16 \\sim C14 \\sim C13: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C8: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
C17 \\sim C19 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C3(H3), C12(H12), C13(H13), C16(H16), C11(H11)
3.b Fitted hexagon refined as free rotating group:
 C2(C8,C6,C5,C4,C3), C12(C13,C14,C16,C10,C11)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              95836
_shelx_fab_checksum              92981
_olex2_submission_special_instructions 'No special instructions were received'