Group VIII coordination complexes of bidentate P^N ligands bearing π-extended quinoline or phenanthridine N-heterocycles
Mondal, Rajarshi; Braun, Jason D.; Lozada, Issiah B.; Nickel, Rachel; van Lierop, Johan; Herbert, David E.; New Journal of Chemistry 45 (2021) 4427–4436; doi:10.1039/D1NJ00254F

data_7060382
_publ_section_title
;
 Group VIII coordination complexes of bidentate P^N ligands bearing
 \p-extended quinoline or phenanthridine N-heterocycles
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4427
_journal_page_last               4436
_journal_paper_doi               10.1039/D1NJ00254F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C52 H40 Br4 Cl4 Fe2 N2 P2'
_chemical_formula_weight         1327.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
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_cell_volume                     1269.7(5)
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_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns.reduction_process narrow--frame
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_diffrn_reflns_theta_max         30.613
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'fine--focus tube'
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_exptl_crystal_colour            orange
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_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1568
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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^)+(0.1000P)^2^+1.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4133
_reflns_number_total             7256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00254f2.cif
_cod_data_source_block           deh019_raj_sad
_cod_depositor_comments
'Adding full bibliography for 7060382--7060389.cif.'
_cod_database_code               7060382
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              79295
_shelx_hkl_checksum              97695