Flexible Coordination Polymers Composed of Luminescent Ruthenium(II) Metalloligands: Importance of the Position of the Coordination Site in Metalloligands.
Kobayashi, Atsushi; Ohba, Tadashi; Saitoh, Erika; Suzuki, Yui; Noro, Shin-Ichiro; Chang, Ho-Chol; Kato, Masako; Inorganic chemistry 53 (2014) 2910–2921; doi:10.1021/ic402683j

data_4337681
_publ_section_title
;
 Flexible Coordination Polymers Composed of Luminescent Ruthenium(II)
 Metalloligands: Importance of the Position of the Coordination Site in
 Metalloligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2910
_journal_page_last               2921
_journal_paper_doi               10.1021/ic402683j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H42 Cd2 N6 O24 Ru'
_chemical_formula_sum            'C36 H42 Cd2 N6 O24 Ru'
_chemical_formula_weight         1268.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.341(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.085(3)
_cell_length_b                   19.169(5)
_cell_length_c                   24.119(6)
_cell_measurement_reflns_used    14946
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      1.63
_cell_volume                     5587(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83030
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.170
_refine_diff_density_min         -2.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         18655
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1132P)^2^+56.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                17136
_reflns_number_total             18655
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic402683j_si_001.cif
_cod_data_source_block           '_Cd2[5Ru]'
_cod_original_cell_volume        5587(3)
_cod_database_code               4337681