A novel strategy to construct Janus metallamacrocycles with both a Ru‒arene face and an imidazolium face
Li, Ji; Zhang, Peipei; Xu, Yan; Su, Zhi; Qian, Yong; Li, Shunli; Yu, Tao; Sadler, Peter J.; Liu, Hong-Ke; Dalton Transactions  (2017) –; doi:10.1039/C7DT03374E

data_7044770
_publ_section_title
;
 A novel strategy to construct Janus metallamacrocycles with both a
 Ru--arene face and an imidazolium face
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03374E
_journal_year                    2017
_chemical_formula_moiety
'(C47 H57 Cl N8 Ru), 3(C H2 Cl2), 0.25I, 9.75(Cl), (H2 O) '
_chemical_formula_sum            'C50 H65 Cl9.75 I0.25 N8 O Ru'
_chemical_formula_weight         1272.53
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.607(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.694(5)
_cell_length_b                   31.347(12)
_cell_length_c                   14.646(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     5762(4)
_computing_data_collection       'Bruker, 2000'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37142
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    0.902
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.956
_exptl_transmission_factor_min   0.927
_refine_diff_density_max         3.082
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10036
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1138
_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^)+(0.0545P)^2^+124.8596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8916
_reflns_number_total             10036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03374e2.cif
_cod_data_source_block           a03
_cod_database_code               7044770
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              69028