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_7045848
_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         'C35 H84 N O P5 Re6 Se8, 2 (B F4)'
_chemical_formula_sum            'C35 H84 B2 F8 N O P5 Re6 Se8'
_chemical_formula_weight         2612.38
_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-2014/7
_audit_update_record
;
2018-01-25 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0673(13)
_cell_length_b                   20.309(2)
_cell_length_c                   12.8377(14)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.45
_cell_volume                     3137.7(6)
_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      181(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0527
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    16.347
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.181
_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     435
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.233
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+8.8287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5856
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04907b2.cif
_cod_data_source_block           cm63aas
_cod_depositor_comments
'Adding full bibliography for 7045848--7045849.cif.'
_cod_database_code               7045848
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.390
_shelx_res_checksum              56164