Synthesis, structural characterization and catalysis of ruthenium(ii) complexes based on 2,5-bis(2'-pyridyl)pyrrole ligand.
Zhong, Yi-Qing; Xiao, Hui-Qiong; Yi, Xiao-Yi; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18113–18119; doi:10.1039/c6dt03464k

data_7040941
_publ_section_title
;
 Synthesis, structural characterization and catalysis of ruthenium(ii)
 complexes based on 2,5-bis(2'-pyridyl)pyrrole ligand.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18113
_journal_page_last               18119
_journal_paper_doi               10.1039/c6dt03464k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C22 H22 N4 O3 Ru'
_chemical_formula_weight         491.50
_chemical_name_systematic        '[(PDP)Ru(COD)(NO3)]'
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-05 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.043(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.181(2)
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_cell_length_c                   13.653(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.57
_cell_volume                     1975.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
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_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10716
_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.572
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.826
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_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ????/???'
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_exptl_crystal_size_min          0.07
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3401
_reflns_number_total             4476
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7040940--7040944.cif.'
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