#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127776.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_7127776
loop_
_publ_author_name
'Yang, Jing'
'Fang, Hao-Ji'
'Cao, Qian'
'Mao, Zong-Wan'
_publ_section_title
;
 The design of cyclometalated iridium(iii)-metformin complexes for hypoxic
 cancer treatment.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1093
_journal_page_last               1096
_journal_paper_doi               10.1039/d0cc07104h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C26 H22 F10 Ir N7 P2'
_chemical_formula_weight         876.66
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   42.2108(9)
_cell_length_b                   42.2108(9)
_cell_length_c                   9.0380(3)
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2360
_cell_measurement_theta_min      3.6920
_cell_volume                     13946.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6036
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    46.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             19423
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.165
_refine_diff_density_min         -3.514
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                4688
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc07104h2.cif
_cod_data_source_block           a_sq_d
_cod_depositor_comments
;
          Adding full bibliography for 7127776.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions. The formula have also been adapted to the
given atom list
                 miguel
;
_cod_original_formula_sum            'C194 H194 F194 Ir194 N194 O P'
_cod_original_formula_weight         46263.20
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7127776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C C 0.39346(19) -0.00783(17) 0.3626(7) 0.0397(18) Uani 1 1 d . . .
C2 C 0.4524(2) 0.07496(18) 0.8385(7) 0.0461(18) Uani 1 1 d U . .
H2 H 0.4366 0.0843 0.8353 0.055 Uiso 1 1 calc R . .
C5 C 0.5054(2) 0.2166(2) 0.1528(8) 0.061(2) Uani 1 1 d . . .
H5A H 0.5122 0.2288 0.2468 0.091 Uiso 1 1 calc R . .
H5B H 0.4890 0.2227 0.1033 0.091 Uiso 1 1 calc R . .
H5C H 0.5268 0.2244 0.0934 0.091 Uiso 1 1 calc R . .
C8 C 0.47092(16) 0.07626(16) 0.7136(7) 0.0304(14) Uani 1 1 d U . .
C9 C 0.42856(15) 0.05377(16) 0.4530(6) 0.0269(14) Uani 1 1 d . . .
C13 C 0.39592(16) 0.05491(16) 0.4643(6) 0.0303(15) Uani 1 1 d . . .
C14 C 0.53486(15) 0.18030(16) 0.5142(6) 0.0299(14) Uani 1 1 d . . .
C16 C 0.49447(15) 0.16202(16) 0.2909(6) 0.0302(15) Uani 1 1 d . . .
C18 C 0.39886(15) 0.08689(16) 0.5323(6) 0.0296(15) Uani 1 1 d . . .
C19 C 0.44035(17) 0.14196(16) 0.6496(7) 0.0333(16) Uani 1 1 d . . .
H19 H 0.4642 0.1584 0.6781 0.040 Uiso 1 1 calc R . .
C24 C 0.36170(18) -0.00740(16) 0.3696(8) 0.0389(18) Uani 1 1 d . . .
H24 H 0.3396 -0.0276 0.3417 0.047 Uiso 1 1 calc R . .
C27 C 0.4559(2) 0.06082(19) 0.9668(8) 0.053(2) Uani 1 1 d . . .
C29 C 0.42728(18) 0.02106(17) 0.4043(7) 0.0370(16) Uani 1 1 d . . .
H29 H 0.4483 0.0191 0.4005 0.044 Uiso 1 1 calc R . .
C30 C 0.52699(18) 0.08929(19) 0.3461(9) 0.0471(19) Uani 1 1 d . . .
H30 H 0.5234 0.1029 0.2743 0.056 Uiso 1 1 calc R . .
C31 C 0.5383(2) 0.0502(2) 0.5632(12) 0.072(3) Uani 1 1 d U . .
H31 H 0.5415 0.0365 0.6363 0.087 Uiso 1 1 calc R . .
C33 C 0.5515(2) 0.0767(3) 0.3186(12) 0.082(3) Uani 1 1 d . . .
H33 H 0.5641 0.0813 0.2297 0.098 Uiso 1 1 calc R . .
C34 C 0.5559(2) 0.0564(3) 0.4348(14) 0.080(3) Uani 1 1 d U . .
H34 H 0.5716 0.0472 0.4204 0.096 Uiso 1 1 calc R . .
C37 C 0.37083(18) 0.09414(19) 0.5658(9) 0.050(2) Uani 1 1 d . . .
H37 H 0.3469 0.0778 0.5370 0.060 Uiso 1 1 calc R . .
C38 C 0.37856(19) 0.1259(2) 0.6424(10) 0.059(2) Uani 1 1 d . . .
H38 H 0.3599 0.1308 0.6640 0.071 Uiso 1 1 calc R . .
C44 C 0.51532(17) 0.06428(18) 0.5868(9) 0.047(2) Uani 1 1 d . . .
C45 C 0.4637(2) 0.1538(2) 0.0583(7) 0.053(2) Uani 1 1 d . . .
H45A H 0.4752 0.1418 0.0109 0.080 Uiso 1 1 calc R . .
H45B H 0.4596 0.1681 -0.0132 0.080 Uiso 1 1 calc R . .
H45C H 0.4408 0.1358 0.0999 0.080 Uiso 1 1 calc R . .
C46 C 0.49398(17) 0.06035(17) 0.7192(8) 0.0417(18) Uani 1 1 d . . .
C54 C 0.36353(16) 0.02460(17) 0.4203(7) 0.0333(16) Uani 1 1 d . . .
C55 C 0.41384(19) 0.1498(2) 0.6858(8) 0.051(2) Uani 1 1 d . . .
H55 H 0.4194 0.1708 0.7388 0.061 Uiso 1 1 calc R . .
F12 F 0.33178(10) 0.02504(10) 0.4233(4) 0.0454(11) Uani 1 1 d . . .
Ir1 Ir 0.473118(6) 0.099611(6) 0.51973(2) 0.02595(8) Uani 1 1 d . . .
N1 N 0.50866(14) 0.08195(15) 0.4748(7) 0.0409(15) Uani 1 1 d . . .
N6 N 0.52210(14) 0.18675(14) 0.3833(5) 0.0364(14) Uani 1 1 d . . .
N7 N 0.48736(14) 0.17750(14) 0.1752(6) 0.0384(14) Uani 1 1 d . . .
N2 N 0.43417(12) 0.11201(13) 0.5752(5) 0.0267(12) Uani 1 1 d . . .
N4 N 0.47824(13) 0.12731(13) 0.3161(5) 0.0292(13) Uani 1 1 d D . .
H4 H 0.4588 0.1174 0.2621 0.035 Uiso 1 1 d RD . .
N5 N 0.56647(13) 0.21009(14) 0.5602(6) 0.0395(15) Uani 1 1 d . . .
H5D H 0.5701 0.2070 0.6515 0.047 Uiso 1 1 d R . .
H5E H 0.5846 0.2125 0.5079 0.047 Uiso 1 1 d R . .
N3 N 0.51808(13) 0.15011(13) 0.5864(6) 0.0331(13) Uani 1 1 d D . .
H3 H 0.5312 0.1485 0.6584 0.040 Uiso 1 1 d RD . .
F3 F 0.56880(16) 0.14470(15) 0.8533(6) 0.0968(18) Uani 1 1 d . . .
F6 F 0.59595(16) 0.15628(18) 1.0775(7) 0.128(2) Uani 1 1 d . . .
F7 F 0.54069(17) 0.1484(2) 1.0524(9) 0.141(3) Uani 1 1 d . . .
F8 F 0.5618(2) 0.19246(17) 0.8861(7) 0.137(2) Uani 1 1 d . . .
F9 F 0.5864(3) 0.2020(2) 1.1070(7) 0.169(3) Uani 1 1 d . . .
F15 F 0.6160(2) 0.1970(3) 0.9090(12) 0.201(5) Uani 1 1 d . . .
P1 P 0.57784(6) 0.17328(6) 0.9837(2) 0.0499(5) Uani 1 1 d . . .
C3 C 0.4777(2) 0.0456(2) 0.9781(8) 0.065(3) Uani 1 1 d U . .
H3A H 0.4800 0.0360 1.0675 0.078 Uiso 1 1 calc R . .
C4 C 0.4961(2) 0.0447(2) 0.8554(10) 0.061(2) Uani 1 1 d . . .
F1 F 0.43736(15) 0.06013(13) 1.0895(4) 0.0830(18) Uani 1 1 d U . .
F57 F 0.39234(11) -0.03895(10) 0.3155(5) 0.0585(12) Uani 1 1 d . . .
F0AA F 0.51704(13) 0.02874(13) 0.8601(7) 0.0918(19) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
O O 0.0106 0.0060 '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
C24 C F57 118.2(5) . . ?
C24 C C29 124.5(7) . . ?
F57 C C29 117.2(7) . . ?
C27 C2 C8 123.2(8) . . ?
C2 C8 C46 117.6(6) . . ?
C2 C8 Ir1 129.5(6) . . ?
C46 C8 Ir1 112.9(5) . . ?
C13 C9 C29 119.5(5) . . ?
C13 C9 Ir1 114.1(4) . . ?
C29 C9 Ir1 126.3(5) . . ?
C54 C13 C9 118.7(6) . . ?
C54 C13 C18 125.1(6) . . ?
C9 C13 C18 116.0(5) . . ?
N3 C14 N5 124.1(6) . . ?
N3 C14 N6 123.7(5) . . ?
N5 C14 N6 112.2(5) . . ?
N4 C16 N7 124.7(5) . . ?
N4 C16 N6 121.1(5) . . ?
N7 C16 N6 114.2(5) . . ?
N2 C18 C37 118.5(6) . . ?
N2 C18 C13 113.3(6) . . ?
C37 C18 C13 128.1(5) . . ?
N2 C19 C55 123.9(6) . . ?
C C24 C54 117.0(6) . . ?
C2 C27 F1 121.8(9) . . ?
C2 C27 C3 121.5(8) . . ?
F1 C27 C3 116.7(7) . . ?
C C29 C9 117.4(7) . . ?
N1 C30 C33 121.0(8) . . ?
C34 C31 C44 119.4(9) . . ?
C30 C33 C34 116.0(9) . . ?
C31 C34 C33 122.4(9) . . ?
C38 C37 C18 120.1(6) . . ?
C55 C38 C37 119.7(7) . . ?
N1 C44 C31 120.0(8) . . ?
N1 C44 C46 112.7(6) . . ?
C31 C44 C46 127.1(8) . . ?
C4 C46 C8 117.6(7) . . ?
C4 C46 C44 125.9(7) . . ?
C8 C46 C44 116.3(6) . . ?
F12 C54 C13 120.7(6) . . ?
F12 C54 C24 116.5(5) . . ?
C13 C54 C24 122.8(6) . . ?
C19 C55 C38 118.4(7) . . ?
C8 Ir1 C9 89.9(2) . . ?
C8 Ir1 N1 81.6(3) . . ?
C9 Ir1 N1 95.4(2) . . ?
C8 Ir1 N2 93.9(2) . . ?
C9 Ir1 N2 80.3(2) . . ?
N1 Ir1 N2 173.8(2) . . ?
C8 Ir1 N3 92.5(2) . . ?
C9 Ir1 N3 175.7(2) . . ?
N1 Ir1 N3 88.4(2) . . ?
N2 Ir1 N3 96.0(2) . . ?
C8 Ir1 N4 176.8(2) . . ?
C9 Ir1 N4 93.4(2) . . ?
N1 Ir1 N4 98.0(2) . . ?
N2 Ir1 N4 86.8(2) . . ?
N3 Ir1 N4 84.22(19) . . ?
C30 N1 C44 120.9(6) . . ?
C30 N1 Ir1 122.4(5) . . ?
C44 N1 Ir1 116.5(5) . . ?
C14 N6 C16 129.0(5) . . ?
C16 N7 C5 123.2(5) . . ?
C16 N7 C45 118.3(5) . . ?
C5 N7 C45 118.2(5) . . ?
C19 N2 C18 119.4(5) . . ?
C19 N2 Ir1 124.7(4) . . ?
C18 N2 Ir1 115.8(4) . . ?
C16 N4 Ir1 128.7(4) . . ?
C14 N3 Ir1 128.9(4) . . ?
F7 P1 F6 91.9(4) . . ?
F7 P1 F9 90.2(5) . . ?
F6 P1 F9 89.6(4) . . ?
F7 P1 F8 91.4(4) . . ?
F6 P1 F8 176.5(4) . . ?
F9 P1 F8 89.6(4) . . ?
F7 P1 F15 176.7(6) . . ?
F6 P1 F15 86.7(5) . . ?
F9 P1 F15 92.8(6) . . ?
F8 P1 F15 90.0(5) . . ?
F7 P1 F3 90.3(4) . . ?
F6 P1 F3 92.4(4) . . ?
F9 P1 F3 178.0(4) . . ?
F8 P1 F3 88.5(4) . . ?
F15 P1 F3 86.8(5) . . ?
C4 C3 C27 118.5(7) . . ?
F0AA C4 C3 120.6(7) . . ?
F0AA C4 C46 117.8(8) . . ?
C3 C4 C46 121.7(8) . . ?
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
C C24 1.351(10) . ?
C F57 1.359(8) . ?
C C29 1.388(9) . ?
C2 C27 1.345(10) . ?
C2 C8 1.358(10) . ?
C5 N7 1.447(9) . ?
C8 C46 1.434(10) . ?
C8 Ir1 1.990(6) . ?
C9 C13 1.406(9) . ?
C9 C29 1.424(9) . ?
C9 Ir1 2.001(5) . ?
C13 C54 1.384(8) . ?
C13 C18 1.431(9) . ?
C14 N3 1.284(7) . ?
C14 N5 1.363(7) . ?
C14 N6 1.383(8) . ?
C16 N4 1.290(7) . ?
C16 N7 1.344(8) . ?
C16 N6 1.389(7) . ?
C18 N2 1.384(7) . ?
C18 C37 1.396(10) . ?
C19 N2 1.337(8) . ?
C19 C55 1.356(10) . ?
C24 C54 1.391(9) . ?
C27 F1 1.350(9) . ?
C27 C3 1.366(13) . ?
C30 N1 1.345(9) . ?
C30 C33 1.401(12) . ?
C31 C34 1.330(14) . ?
C31 C44 1.385(12) . ?
C33 C34 1.424(15) . ?
C37 C38 1.394(10) . ?
C38 C55 1.374(9) . ?
C44 N1 1.367(9) . ?
C44 C46 1.456(11) . ?
C45 N7 1.455(8) . ?
C46 C4 1.420(10) . ?
C54 F12 1.350(8) . ?
Ir1 N1 2.022(6) . ?
Ir1 N2 2.022(5) . ?
Ir1 N3 2.113(5) . ?
Ir1 N4 2.132(5) . ?
F3 P1 1.590(6) . ?
F6 P1 1.538(7) . ?
F7 P1 1.517(6) . ?
F8 P1 1.562(7) . ?
F9 P1 1.551(7) . ?
F15 P1 1.563(8) . ?
C3 C4 1.363(13) . ?
C4 F0AA 1.355(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 444 85 ' '
2 0.333 0.667 0.649 447 85 ' '
3 0.667 0.333 0.315 447 85 ' '
