Small molecule activation of nitriles coordinated to the [Re<sub>6</sub>Se<sub>8</sub>]<sup>2+</sup> core: formation of oxazine, oxazoline and carboxamide complexes.
Chin, Colleen P.; Ren, YiXin; Berry, Joan; Knott, Stanley A.; McLauchlan, Craig C.; Szczepura, Lisa F.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4653–4660; doi:10.1039/c7dt04907b

data_7045849
_publ_section_title
;
 Small molecule activation of nitriles coordinated to the
 [Re<sub>6</sub>Se<sub>8</sub>]<sup>2+</sup> core: formation of oxazine,
 oxazoline and carboxamide complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4653
_journal_page_last               4660
_journal_paper_doi               10.1039/c7dt04907b
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H81 N O P5 Re6 Se8, B F4, 2 (C7 H8)'
_chemical_formula_sum            'C51 H97 B F4 N O P5 Re6 Se8'
_chemical_formula_weight         2730.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3133(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.181(3)
_cell_length_b                   13.3905(16)
_cell_length_c                   37.295(4)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.25
_cell_volume                     14454(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'EnCIFer 1.5 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2010)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            62146
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         1.617
_exptl_absorpt_coefficient_mu    14.193
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_correction_T_min  0.0990
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10048
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         16609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0288P)^2^+161.0870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11475
_reflns_number_total             16609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04907b2.cif
_cod_data_source_block           ISU0806
_cod_depositor_comments
'Adding full bibliography for 7045848--7045849.cif.'
_cod_database_code               7045849
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.264
_shelx_res_checksum              69430