Modular synthesis of antimalarial quinoline-based PGM metallarectangles
Golding, Taryn; Mbaba, Mziyanda; Smith, Gregory; Dalton Transactions  (2021) –; doi:10.1039/D1DT02842A

data_7708508
_publ_section_title
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 Modular synthesis of antimalarial quinoline-based PGM metallarectangles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02842A
_journal_year                    2021
_chemical_formula_sum            'C39 H44 Cl20 Ir2 N2'
_chemical_formula_weight         1634.16
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                69.543(3)
_cell_angle_beta                 81.622(3)
_cell_angle_gamma                76.793(4)
_cell_formula_units_Z            2
_cell_length_a                   11.606(2)
_cell_length_b                   16.230(3)
_cell_length_c                   16.353(3)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.466
_cell_volume                     2802.4(9)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.725
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         13844
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9029
_reflns_number_total             13844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02842a2.cif
_cod_data_source_block           TG35
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        2802.5(8)
_cod_database_code               7708508
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.725
_shelx_res_checksum              16296
_shelx_hkl_checksum              55176