Selective synthesis of ruthenium(II) Metalla[2]catenane via solvent and guest-dependent self-assembly.
Lee, HyeWoo; Elumalai, Palani; Singh, Nem; Kim, Hyunuk; Lee, Sang Uck; Chi, Ki-Whan; Journal of the American Chemical Society 137 (2015) 4674–4677; doi:10.1021/jacs.5b02573

data_4129419
_publ_section_title
;
 Selective synthesis of ruthenium(II) Metalla[2]catenane via solvent and
 guest-dependent self-assembly.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4674
_journal_page_last               4677
_journal_paper_doi               10.1021/jacs.5b02573
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C221 H174 F12 N4 O25 Ru4 S4'
_chemical_formula_sum            'C221 H174 F12 N4 O25 Ru4 S4'
_chemical_formula_weight         4046.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.27(3)
_cell_angle_beta                 85.71(3)
_cell_angle_gamma                72.57(3)
_cell_formula_units_Z            2
_cell_length_a                   19.484(4)
_cell_length_b                   20.669(4)
_cell_length_c                   25.822(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.72
_cell_volume                     9501(4)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            94125
_diffrn_reflns_theta_full        28.100
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0335(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2437
_refine_ls_number_reflns         48367
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.2960
_reflns_number_gt                33504
_reflns_number_total             48367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02573_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C442 H348 F24 N8 O50 Ru8 S8'
_cod_original_formula_weight         8092.32
_cod_original_formula_moiety         'C442 H348 F24 N8 O50 Ru8 S8'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        9501(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129419