Activation reactions of 2-pyridyl and 2-pyrimidinyl alkynes with Ru3(CO)12
Li, Shasha; Xu, Lei; Jiang, Liping; Zhang, Guofang; Zhang, Wei-Qiang; Gao, Ziwei; New Journal of Chemistry 43 (2019) 19075–19084; doi:10.1039/C9NJ04958D

data_7059021
_publ_section_title
;
 Activation reactions of 2-pyridyl and 2-pyrimidinyl alkynes with
 Ru3(CO)12
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19075
_journal_page_last               19084
_journal_paper_doi               10.1039/C9NJ04958D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C22 H15 N O9 Ru3'
_chemical_formula_weight         740.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
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_cell_angle_beta                 105.869(5)
_cell_angle_gamma                90
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_cell_length_b                   10.6229(15)
_cell_length_c                   25.999(5)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.27
_cell_volume                     4820.7(14)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.140
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0202P)^2^+20.7728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0693
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_reflns_number_gt                3890
_reflns_number_total             4421
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5a
_cod_original_cell_volume        4820.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              43028