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_1569714
_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         'C45 H39 Li N9 O9 Ru [+ solvent]'
_chemical_formula_sum            'C45 H39 Li N9 O9 Ru'
_chemical_formula_weight         957.86
_chemical_name_systematic
'Lithium [Ru(II)(1,10-phenanthroline-5,6-semiquinone)3]'
_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   geom
_atom_sites_solution_primary     'dual space'
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_audit_update_record
;
2022-01-20 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.9180
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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'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      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'90 images, \D\F 3.0\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2062
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4357
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        20.965
_diffrn_reflns_theta_max         20.965
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             1964
_exptl_crystal_recrystallization_method
'Layering Methanol over DMF at RT under Argon atmosphere.'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     544
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1210
_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^)+(0.0350P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2423
_reflns_number_total             4357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02068a2.cif
_cod_data_source_block           av_dgRuN
_cod_depositor_comments
'Adding full bibliography for 1569713--1569715.cif.'
_cod_original_cell_volume        4194.3(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569714
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90194
_shelx_fab_checksum              15914