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_4337680
_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 H44 N6 O25 Ru Sr2'
_chemical_formula_sum            'C36 H44 N6 O25 Ru Sr2'
_chemical_formula_weight         1237.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.63(2)
_cell_angle_beta                 80.552(19)
_cell_angle_gamma                71.995(17)
_cell_formula_units_Z            2
_cell_length_a                   12.397(7)
_cell_length_b                   13.890(8)
_cell_length_c                   14.987(9)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.04
_cell_volume                     2413(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40533
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1244.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.450
_refine_diff_density_min         -1.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1168P)^2^+13.7482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                7950
_reflns_number_total             12333
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic402683j_si_001.cif
_cod_data_source_block           Sr2[5Ru]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2413(3)
_cod_database_code               4337680