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_1569715
_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, Br, 2(O) [+ solvent]'
_chemical_formula_sum            'C36 H23 Br N6 O8 Ru'
_chemical_formula_weight         848.58
_chemical_name_systematic
'[Ru(5-oxido-6-hydroxy-1,10-phenanthroline)(5,6-dihydroxy1,10-phenanthroline)2] Bromide'
_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'
_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                 90.702(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5706(5)
_cell_length_b                   27.2115(13)
_cell_length_c                   16.1676(10)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.9800
_cell_measurement_theta_min      2.4620
_cell_volume                     4210.2(4)
_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
_computing_data_reduction
;
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)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'150 images, \D\F 1.2\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20916
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84305
_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            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+4.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3464
_reflns_number_total             5860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02068a2.cif
_cod_data_source_block           av_dg_RuBr_150K
_cod_depositor_comments
'Adding full bibliography for 1569713--1569715.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569715
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61254
_shelx_fab_checksum              51435