Benz[e]indenyl and benz[f]indenyl molybdenum compounds: evidence of the η3-coordination mode
Štěpán, Jiří; Vinklárek, Jaromír; Císařová, Ivana; Dostál, Libor; Honzíček, Jan; New Journal of Chemistry 47 (2023) 21396–21403; doi:10.1039/D3NJ04406H

data_7062851
_publ_section_title
;
 Benz[e]indenyl and benz[f]indenyl molybdenum compounds: evidence of the
 \h3-coordination mode
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21396
_journal_page_last               21403
_journal_paper_doi               10.1039/D3NJ04406H
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C25 H19 Mo N6 O2, B F4'
_chemical_formula_sum            'C25 H19 B F4 Mo N6 O2'
_chemical_formula_weight         618.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-19 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
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_cell_volume                     4938.3(4)
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
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_diffrn_reflns_number            41755
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.599
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_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange-bronze
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0261P)^2^+13.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5112
_reflns_number_total             5700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04406h2.cif
_cod_data_source_block           mo_jv150817mo1_viknlarek
_cod_depositor_comments
'Adding full bibliography for 7062849--7062851.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062851
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              5404