Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
Hernández, José G.; Butler, Ian S.; Friščić, Tomislav; Chemical Science 5 (2014) 3576–; doi:10.1039/C4SC01252F

data_1517331
_publ_section_title
;
 Multi-step and multi-component organometallic synthesis in one pot using
 orthogonal mechanochemical reactions
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3576
_journal_paper_doi               10.1039/C4SC01252F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C28 H19 N5 O6 Re2'
_chemical_formula_weight         893.88
_chemical_name_common            7
_chemical_name_systematic
;
 bis(1,10-phenanthroline)di(carbonyl)rhenium(I) perrhenate(VII)
 acetonitrile solvate 1/1
;
_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
_cell_angle_beta                 104.7190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6739(6)
_cell_length_b                   11.2202(6)
_cell_length_c                   19.9289(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2741.0(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.178
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    8.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_F_000             1680
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.4113
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0240P)^2^+5.9870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5139
_reflns_number_total             6452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             1516668
_cod_data_source_file            c4sc01252f3.cif
_cod_data_source_block           7
_cod_database_code               1517331
_shelxl_version_number           2014-3
_shelx_res_checksum              98286
_shelx_hkl_checksum              72519