Reversible Guest Removal and Selective Guest Exchange with a Covalent Dinuclear Wheel-and-Axle Metallorganic Host Constituted by Half-Sandwich Ru(II) Wheels Connected by a Linear Diphosphine Axle
Bacchi, Alessia; Bourne, Susan; Cantoni, Giulia; Cavallone, Silvia A. M.; Mazza, Simona; Mehlana, Gift; Pelagatti, Paolo; Righi, Lara; Crystal Growth & Design 15 (2015) 1876–; doi:10.1021/acs.cgd.5b00059

data_4516262
_publ_section_title
;
 Reversible Guest Removal and Selective Guest Exchange with a Covalent
 Dinuclear Wheel-and-Axle Metallorganic Host Constituted by Half-Sandwich
 Ru(II) Wheels Connected by a Linear Diphosphine Axle
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1876
_journal_paper_doi               10.1021/acs.cgd.5b00059
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C56 H56 Cl4 P2 Ru2, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H60 Cl8 P2 Ru2'
_chemical_formula_weight         1304.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.709(16)
_cell_length_b                   18.44(3)
_cell_length_c                   16.53(3)
_cell_measurement_reflns_used    260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.033
_cell_measurement_theta_min      2.209
_cell_volume                     2923(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.347
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2658
_diffrn_reflns_av_unetI/netI     0.1546
_diffrn_reflns_Laue_measured_fraction_full 0.347
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12620
_diffrn_reflns_point_group_measured_fraction_full 0.347
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.537
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       'thin platelet'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                887
_reflns_number_total             1838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00059_si_002.cif
_cod_data_source_block           cmpd-1.2dcm
_cod_original_cell_volume        2922(9)
_cod_database_code               4516262
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-Cl3 = C1S-Cl4
 1.8 with sigma of 0.02
 C1-C4
 2.55 with sigma of 0.02
 C8-C3
 2.55 with sigma of 0.02
 C7-C8 = C3-C8
 2.55 with sigma of 0.04
 C3-C8 \\sim C7-C8
 with sigma of 0.02
3. Restrained planarity
 C1, C4, C5, C6
 with sigma of 0.1
 C3, C2, C7, C8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
5.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
5.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22),
 C23(C24,C25,C26,C27,C28)
;
_shelx_res_checksum              95991
_shelx_hkl_checksum              59362
_olex2_submission_special_instructions 'No special instructions were received'