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_7060383
_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            'C20 H24 Br2 Fe N P'
_chemical_formula_weight         525.04
_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.
;
_cell_angle_alpha                89.4920(10)
_cell_angle_beta                 89.6670(10)
_cell_angle_gamma                64.9490(10)
_cell_formula_units_Z            2
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_cell_length_b                   9.4545(3)
_cell_length_c                   13.5012(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.55
_cell_volume                     1019.32(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33233
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns.reduction_process narrow--frame
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_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.130
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_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0479P)^2^+0.2468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4375
_reflns_number_total             6255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00254f2.cif
_cod_data_source_block           deh063_raj_sad
_cod_depositor_comments
'Adding full bibliography for 7060382--7060389.cif.'
_cod_database_code               7060383
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              64640
_shelx_hkl_checksum              54445