The pyrrole ring η(2)-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations.
Jha, Vikesh Kumar; Mani, Ganesan; Davuluri, Yogeswara Rao; Anoop, Anakuthil; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1840–1847; doi:10.1039/c6dt04458a

data_7041646
_publ_section_title
;
 The pyrrole ring \h(2)-hapticity bridged binuclear tricarbonyl Mo(0) and
 W(0) complexes: catalysis of regioselective hydroamination reactions and
 DFT calculations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1840
_journal_page_last               1847
_journal_paper_doi               10.1039/c6dt04458a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C38 H45 Mo2 N9 O7'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-02 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.609(4)
_cell_angle_gamma                90
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  hemisphere
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1904
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+4.8781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0659
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_reflns_number_gt                3332
_reflns_number_total             3759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04458a2.cif
_cod_data_source_block           Mo
_cod_depositor_comments
'Adding full bibliography for 7041646--7041647.cif.'
_cod_original_cell_volume        4263.3(12)
_cod_database_code               7041646
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              45741