Chiral Ruthenium(II) Complexes as Supramolecular Building Blocks for Heterometallic Self-Assembly.
Iranmanesh, Hasti; Arachchige, Kasun S. A.; Bhadbhade, Mohan; Donald, William A.; Liew, Jane Y.; Liu, Kenny T.-C.; Luis, Ena T.; Moore, Evan G.; Price, Jason R.; Yan, Hong; Yang, Jiajia; Beves, Jonathon E.; Inorganic chemistry 55 (2016) 12737–12751; doi:10.1021/acs.inorgchem.6b02007

data_4349167
_publ_section_title
;
 Chiral Ruthenium(II) Complexes as Supramolecular Building Blocks for
 Heterometallic Self-Assembly.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12737
_journal_page_last               12751
_journal_paper_doi               10.1021/acs.inorgchem.6b02007
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C39 H27 N7 Ru, 2(F6 P)'
_chemical_formula_sum            'C39 H27 F12 N7 P2 Ru'
_chemical_formula_weight         984.68
_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
_audit_creation_date             2016-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-22 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 100.830(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9641(8)
_cell_length_b                   30.769(3)
_cell_length_c                   12.2946(11)
_cell_measurement_reflns_used    4803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.38
_cell_volume                     4073.8(6)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>APEX2</i> (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35438
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1709 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8524.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0584P)^2^+0.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5147
_reflns_number_total             7167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            '[Ru(phen)2(3)](PF6)2.cif'
_cod_data_source_block           jon_23june14_a
_cod_database_code               4349167
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F7)=Sof(F8)=Sof(F13)=Sof(F15)=1-FVAR(1)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'