Interligand C-C Coupling between α-Methyl N-Heterocycles and bipy or phen at Rhenium Tricarbonyl Complexes.
Arévalo, Rebeca; Riera, Lucía; Pérez, Julio; Inorganic chemistry 56 (2017) 4249–4252; doi:10.1021/acs.inorgchem.7b00078

data_4345799
_publ_section_title
;
 Interligand C-C Coupling between \a-Methyl N-Heterocycles and bipy or
 phen at Rhenium Tricarbonyl Complexes.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4249
_journal_page_last               4252
_journal_paper_doi               10.1021/acs.inorgchem.7b00078
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C19 H14 N3 O4 Re'
_chemical_formula_weight         534.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.000
_cell_angle_beta                 96.044(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.1541(3)
_cell_length_b                   13.9315(5)
_cell_length_c                   31.2495(9)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.485
_cell_measurement_theta_min      2.45
_cell_volume                     3530.2(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            81466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.310
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.915
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+1.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8580
_reflns_number_total             10780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00078_si_001.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        3530.2(3)
_cod_database_code               4345799
_shelxl_version_number           2014-3
_shelx_res_checksum              21336
_shelx_hkl_checksum              1673