The reactivity of N-heterocyclic diphospholenes towards iron triad carbonyls
Kazakov, Gennady G.; Druzhkov, Nikolay O.; Rumyantcev, Roman V.; Fukin, Georgy K.; Starikov, Andrey G.; Piskunov, Alexandr V.; Cherkasov, Vladimir K.; New Journal of Chemistry 47 (2023) 5953–5960; doi:10.1039/D3NJ00450C

data_7062343
_publ_section_title
;
 The reactivity of N-heterocyclic diphospholenes towards iron triad
 carbonyls
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5953
_journal_page_last               5960
_journal_paper_doi               10.1039/D3NJ00450C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C41 H42 Co N2 O3 P'
_chemical_formula_sum            'C41 H42 Co N2 O3 P'
_chemical_formula_weight         700.66
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3690(10)
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_cell_length_b                   12.3282(2)
_cell_length_c                   21.0680(3)
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_cell_measurement_theta_max      30.9540
_cell_measurement_theta_min      3.0340
_cell_volume                     3667.26(9)
_computing_cell_refinement       'CrysAlis Pro'
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_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0334
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_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.380
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_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.388
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+1.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7604
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00450c3.cif
_cod_data_source_block           coco3dzp
_cod_depositor_comments
'Adding full bibliography for 7062340--7062343.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062343
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              57505
_shelx_hkl_checksum              75317