Modular metallotecton for engineering permanently porous frameworks: supernumerary role of ancillary ion.
Gupta, Deepak; Chanteux, Géraldine; Kumar, Gulshan; Robeyns, Koen; Vlad, Alexandru; Chemical science 14 (2023) 9780–9786; doi:10.1039/d3sc02068a

data_1569713
_publ_section_title
;
 Modular metallotecton for engineering permanently porous frameworks:
 supernumerary role of ancillary ion.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              9780
_journal_page_last               9786
_journal_paper_doi               10.1039/d3sc02068a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C36 H23 N6 O6 Ru, Cl, 6(O) [+ solvent]'
_chemical_formula_sum            'C36 H23 Cl N6 O12 Ru'
_chemical_formula_weight         868.12
_chemical_name_systematic
'[Ru(5-oxido-6-hydroxy-1,10-phenanthroline)(5,6-dihydroxy1,10-phenanthroline)2] chloride'
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.0468(4)
_cell_length_b                   16.0468(4)
_cell_length_c                   9.8253(3)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.5190
_cell_measurement_theta_min      2.9210
_cell_volume                     2191.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       MAR
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'130 images, \D\F 1.2\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11889
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       rod
_exptl_crystal_F_000             876
_exptl_crystal_recrystallization_method
'Slow diffusion of Ether into Methanol at RT under Argon atmosphere.'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0800P)^2^+6.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2519
_reflns_number_total             2637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02068a2.cif
_cod_data_source_block           av_dg_RuOHCl2
_cod_depositor_comments
'Adding full bibliography for 1569713--1569715.cif.'
_cod_original_cell_volume        2191.05(13)
_cod_database_code               1569713
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63106
_shelx_fab_checksum              35469