Insight into the structures of [<i>M</i>(C~5~H~4~I)(CO)~3~] and [<i>M</i>~2~(C~12~H~8~)(CO)~6~] (<i>M</i> = Mn and Re) containing strong I···O and π(CO)‒π(CO) interactions
Romanov, Alexander S.; Mulroy, Joseph M.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.; Acta Crystallographica Section C 65 (2009) m431–m435; doi:10.1107/S0108270109035902

data_2017414
_publ_section_title
;
 Insight into the structures of [<i>M</i>(C~5~H~4~I)(CO)~3~] and
 [<i>M</i>~2~(C~12~H~8~)(CO)~6~] (<i>M</i> = Mn and Re) containing
 strong I&#x00B7;&#x00B7;&#x00B7;O and \p(CO)--\p(CO) interactions
;
_journal_coeditor_code           SQ3211
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m435
_journal_paper_doi               10.1107/S0108270109035902
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Re (C5 H4 I) (C O)3]'
_chemical_formula_moiety         'C8 H4 I O3 Re'
_chemical_formula_sum            'C8 H4 I O3 Re'
_chemical_formula_weight         461.21
_chemical_name_systematic
;
Tricarbonyl(\h^5^-1-iodocyclopentadienyl)rhenium(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4117(14)
_cell_length_b                   10.922(2)
_cell_length_c                   11.987(2)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.52
_cell_volume                     970.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9533
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    15.674
_exptl_absorpt_correction_T_max  0.4067
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.388
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                2276
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3211.cif
_cod_data_source_block           III
_cod_original_cell_volume        970.3(3)
_cod_database_code               2017414
_cod_database_fobs_code          2017414