First exfoliated Ru-Ru-Au organometallic polymer with layered structure.
Scalambra, Franco; Sierra-Martin, Benjamin; Serrano-Ruiz, Manuel; Fernandez-Barbero, Antonio; Romerosa, Antonio; Chemical communications (Cambridge, England) 56 (2020) 9441–9444; doi:10.1039/d0cc04325g

data_7126830
_publ_section_title
;
 First exfoliated Ru-Ru-Au organometallic polymer with layered structure.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9441
_journal_page_last               9444
_journal_paper_doi               10.1039/d0cc04325g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C43 H58 Au2 N21 P4 Ru2, 4(H2 O)'
_chemical_formula_sum            'C43 H66 Au2 N21 O4 P4 Ru2'
_chemical_formula_weight         1661.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-25
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3590(11)
_cell_length_b                   13.2038(11)
_cell_length_c                   17.1923(14)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.23
_cell_volume                     2867.8(4)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17591
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.231
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.788
_exptl_absorpt_correction_T_max  0.2629
_exptl_absorpt_correction_T_min  0.1904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0720 before and 0.0346 after correction.
The Ratio of minimum to maximum transmission is 0.7242.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+4.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5702
_reflns_number_total             6045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04325g2.cif
_cod_data_source_block           47521_0m
_cod_depositor_comments          'Adding full bibliography for 7126830.cif.'
_cod_database_code               7126830
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Shared sites
{NCN, CCN}
3. Restrained distances
 H1WA-H1WB
 1.4 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(NCN) = Uanis(CCN)
5. Others
 Fixed Sof: NCN(0.5) CCN(0.5)
6.a Free rotating group:
 O2W(H2W), O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C8(H8A,H8B), C2(H2A,H2B), C6(H6A,H6B), C3(H3A,H3B),
 C9(H9A,H9B), C11(H11A,H11B), C7(H7A,H7B), C5(H5A,H5B), C12(H12A,H12B),
 C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'