Bis-Heteroleptic Ruthenium(II) Complex of Pendant Urea Functionalized Pyridyl Triazole and Phenathroline for Recognition, Sensing, and Extraction of Oxyanions.
Ghosh, Tamal Kanti; Chakraborty, Sourav; Chowdhury, Bijit; Ghosh, Pradyut; Inorganic chemistry 56 (2017) 5371–5382; doi:10.1021/acs.inorgchem.7b00473

data_4345702
_publ_section_title
;
 Bis-Heteroleptic Ruthenium(II) Complex of Pendant Urea Functionalized
 Pyridyl Triazole and Phenathroline for Recognition, Sensing, and
 Extraction of Oxyanions.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5371
_journal_page_last               5382
_journal_paper_doi               10.1021/acs.inorgchem.7b00473
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C50 H53 F13 N10 O3 P2 Ru'
_chemical_formula_weight         1252.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                80.963(4)
_cell_angle_beta                 82.957(4)
_cell_angle_gamma                83.381(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4810(16)
_cell_length_b                   14.428(2)
_cell_length_c                   16.881(3)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.10
_cell_measurement_theta_min      2.46
_cell_volume                     2727.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.2'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.517
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16106
_diffrn_reflns_point_group_measured_fraction_full 0.517
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.073
_diffrn_reflns_theta_min         1.228
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             5108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00473_si_002.cif
_cod_data_source_block           222
_cod_depositor_comments          'Adding full bibliography for 4345702.cif.'
_cod_original_cell_volume        2727.5(7)
_cod_database_code               4345702
_shelxl_version_number           2014/6
_shelx_res_checksum              38016
_shelx_hkl_checksum              68368