The design of cyclometalated iridium(iii)-metformin complexes for hypoxic cancer treatment.
Yang, Jing; Fang, Hao-Ji; Cao, Qian; Mao, Zong-Wan; Chemical communications (Cambridge, England) 57 (2021) 1093–1096; doi:10.1039/d0cc07104h

data_7127776
_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/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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