Towards the molecular Borromean link with three unequal rings: double-threaded ruthenium(ii) ring-in-ring complexes
Veliks, Janis; Seifert, Helen M.; Frantz, Derik K.; Klosterman, Jeremy K.; Tseng, Jui-Chang; Linden, Anthony; Siegel, Jay S.; Organic Chemistry Frontiers 3 (2016) 667–; doi:10.1039/C6QO00025H

data_1553426
_publ_section_title
;
 Towards the molecular Borromean link with three unequal rings:
 double-threaded ruthenium(ii) ring-in-ring complexes
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              667
_journal_paper_doi               10.1039/C6QO00025H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety
'C78 H68 Br2 N6 O10 Ru +, 2(F6 P -), 10(C2 H3 N)'
_chemical_formula_sum            'C98 H98 Br2 F12 N16 O10 P2 Ru'
_chemical_formula_weight         2210.69
_chemical_temperature_decomposition_gt 593
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.27(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.556(1)
_cell_length_b                   24.668(1)
_cell_length_c                   26.949(1)
_cell_measurement_reflns_used    174400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      1.5
_cell_volume                     9660.8(9)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_collection
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2004 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'Pilatus detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           'synchrotron X-rays'
_diffrn_radiation_wavelength     0.6916
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            174400
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        24.517
_diffrn_reflns_theta_max         30.660
_diffrn_reflns_theta_min         1.512
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether / MeCN / acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
?
;
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         26180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+9.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21227
_reflns_number_total             26180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00025h2.cif
_cod_data_source_block           9a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified as 'more than' ('>') a certain temperature. The value ' >
593 K, dec.' was changed to '593' -- it should be numeric and without
a unit designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1553426
_shelxl_version_number           2013-3