#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:10:12 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060384
loop_
_publ_author_name
'Mondal, Rajarshi'
'Braun, Jason D.'
'Lozada, Issiah B.'
'Nickel, Rachel'
'van Lierop, Johan'
'Herbert, David E.'
_publ_section_title
;
 Group VIII coordination complexes of bidentate P^N ligands bearing
 π-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            'C26 H20 Br2 Fe N P'
_chemical_formula_weight         593.07
_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                81.7680(10)
_cell_angle_beta                 86.7250(10)
_cell_angle_gamma                77.7680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8976(2)
_cell_length_b                   10.5112(2)
_cell_length_c                   11.5804(3)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.79
_cell_volume                     1164.84(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns.reduction_process narrow--frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+0.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5547
_reflns_number_total             7128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00254f2.cif
_cod_data_source_block           deh048_raj_sad
_cod_depositor_comments
'Adding full bibliography for 7060382--7060389.cif.'
_cod_database_code               7060384
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.788
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.04968(3) 0.31615(3) 0.41998(2) 0.03904(8) Uani 1 1 d . . . . .
Br2 Br 1.02351(2) -0.01876(2) 0.28090(2) 0.02926(6) Uani 1 1 d . . . . .
C1 C 0.7206(2) 0.0908(2) 0.49739(17) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.7984 0.0204 0.5106 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5997(2) 0.0850(2) 0.56900(17) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.5952(2) -0.0258(2) 0.65245(18) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.6734 -0.0962 0.6622 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4771(2) -0.0314(2) 0.71974(18) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.4732 -0.1059 0.7759 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3625(2) 0.0731(2) 0.70523(19) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.2810 0.0683 0.7517 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3657(2) 0.1828(2) 0.62472(18) 0.0214(4) Uani 1 1 d . . . . .
H6 H 0.2871 0.2529 0.6168 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4853(2) 0.19134(19) 0.55410(17) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.49565(19) 0.29926(19) 0.46331(17) 0.0153(4) Uani 1 1 d . . . . .
C9 C 0.61737(19) 0.29108(19) 0.39283(17) 0.0145(4) Uani 1 1 d . . . . .
C10 C 0.62582(19) 0.38724(19) 0.29543(17) 0.0153(4) Uani 1 1 d . . . . .
C11 C 0.5178(2) 0.49519(19) 0.27583(18) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.5251 0.5617 0.2124 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3973(2) 0.5084(2) 0.34806(18) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.3876(2) 0.4103(2) 0.43885(18) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.3057 0.4175 0.4865 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2794(2) 0.6247(2) 0.3222(2) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.2156 0.6306 0.3901 0.038 Uiso 1 1 calc R U . . .
H14B H 0.2302 0.6137 0.2545 0.038 Uiso 1 1 calc R U . . .
H14C H 0.3159 0.7053 0.3054 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8034(2) 0.4981(2) 0.1129(2) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.8466(2) 0.5869(2) 0.1735(2) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.8503 0.5718 0.2562 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8844(3) 0.6990(2) 0.1110(3) 0.0429(7) Uani 1 1 d . . . . .
H17 H 0.9127 0.7608 0.1517 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8808(3) 0.7202(2) -0.0090(3) 0.0449(8) Uani 1 1 d . . . . .
H18 H 0.9061 0.7967 -0.0504 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8409(3) 0.6315(2) -0.0694(3) 0.0387(7) Uani 1 1 d . . . . .
H19 H 0.8397 0.6463 -0.1522 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8020(2) 0.5200(2) -0.0088(2) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.7744 0.4586 -0.0505 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6957(2) 0.26757(19) 0.08864(17) 0.0158(4) Uani 1 1 d . . . . .
C22 C 0.5586(2) 0.3085(2) 0.05416(18) 0.0197(4) Uani 1 1 d . . . . .
H22 H 0.5008 0.3822 0.0829 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5069(2) 0.2415(2) -0.02209(19) 0.0237(4) Uani 1 1 d . . . . .
H23 H 0.4134 0.2692 -0.0449 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5900(3) 0.1348(2) -0.0651(2) 0.0292(5) Uani 1 1 d . . . . .
H24 H 0.5537 0.0890 -0.1169 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7256(3) 0.0951(2) -0.0326(2) 0.0322(5) Uani 1 1 d . . . . .
H25 H 0.7833 0.0227 -0.0634 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7790(2) 0.1601(2) 0.04506(19) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.8722 0.1310 0.0683 0.028 Uiso 1 1 calc R U . . .
Fe1 Fe 0.92358(3) 0.19368(3) 0.32830(3) 0.01841(7) Uani 1 1 d . . . . .
N1 N 0.73132(16) 0.18703(16) 0.41448(14) 0.0160(3) Uani 1 1 d . . . . .
P1 P 0.76993(5) 0.34590(5) 0.19310(4) 0.01506(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.05(19) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C7 121.11(19) . . ?
C3 C2 C1 120.12(19) . . ?
C7 C2 C1 118.77(18) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 117.90(18) . . ?
C2 C7 C8 117.92(17) . . ?
C6 C7 C8 124.10(19) . . ?
C9 C8 C13 118.23(18) . . ?
C9 C8 C7 118.49(18) . . ?
C13 C8 C7 123.24(18) . . ?
N1 C9 C8 121.69(17) . . ?
N1 C9 C10 118.02(17) . . ?
C8 C9 C10 120.27(18) . . ?
C11 C10 C9 119.20(18) . . ?
C11 C10 P1 124.54(15) . . ?
C9 C10 P1 115.66(14) . . ?
C10 C11 C12 121.45(19) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.57(18) . . ?
C13 C12 C14 121.09(19) . . ?
C11 C12 C14 120.28(19) . . ?
C12 C13 C8 122.09(18) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.7(2) . . ?
C16 C15 P1 118.88(18) . . ?
C20 C15 P1 121.02(17) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 119.27(19) . . ?
C26 C21 P1 117.92(15) . . ?
C22 C21 P1 122.77(15) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.9(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 Fe1 Br1 111.39(5) . . ?
N1 Fe1 Br2 108.51(5) . . ?
Br1 Fe1 Br2 122.002(15) . . ?
N1 Fe1 P1 79.54(5) . . ?
Br1 Fe1 P1 107.773(18) . . ?
Br2 Fe1 P1 119.570(18) . . ?
C1 N1 C9 118.86(17) . . ?
C1 N1 Fe1 119.91(13) . . ?
C9 N1 Fe1 120.92(13) . . ?
C15 P1 C10 107.97(9) . . ?
C15 P1 C21 105.68(10) . . ?
C10 P1 C21 102.66(9) . . ?
C15 P1 Fe1 126.10(7) . . ?
C10 P1 Fe1 97.62(7) . . ?
C21 P1 Fe1 113.93(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3592(4) . ?
Br2 Fe1 2.3704(4) . ?
C1 N1 1.309(3) . ?
C1 C2 1.424(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.448(3) . ?
C8 C9 1.410(3) . ?
C8 C13 1.413(3) . ?
C9 N1 1.401(2) . ?
C9 C10 1.414(3) . ?
C10 C11 1.386(3) . ?
C10 P1 1.822(2) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 C14 1.508(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(3) . ?
C15 C20 1.395(3) . ?
C15 P1 1.815(2) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.390(3) . ?
C21 C22 1.397(3) . ?
C21 P1 1.823(2) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Fe1 N1 2.1075(16) . ?
Fe1 P1 2.4183(6) . ?
