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_1516666
_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            'C5 I O5 Re'
_chemical_formula_weight         453.16
_chemical_name_common            3c
_chemical_name_systematic
;
 iodo(pentacarbonyl)rhenium(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6549(7)
_cell_length_b                   11.1028(11)
_cell_length_c                   10.9893(11)
_cell_measurement_temperature    293(2)
_cell_volume                     933.99(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.126
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    16.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    3.223
_exptl_crystal_F_000             792
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.3741
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0089(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+1.6455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                621
_reflns_number_total             628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01252f3.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 1516666--1516668.cif.'
_cod_database_code               1516666
_shelxl_version_number           2014-3
_shelx_res_checksum              49044
_shelx_hkl_checksum              61006