Transition metal complexes of cyclam with two 2,2,2-trifluoroethylphosphinate pendant arms as probes for <sup>19</sup>F magnetic resonance imaging.
Koucký, Filip; Kotek, Jan; Císařová, Ivana; Havlíčková, Jana; Kubíček, Vojtěch; Hermann, Petr; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01420g

data_7713403
_publ_section_title
;
 Transition metal complexes of cyclam with two
 2,2,2-trifluoroethylphosphinate pendant arms as probes for <sup>19</sup>F
 magnetic resonance imaging.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01420g
_journal_year                    2023
_chemical_formula_moiety
'C34 H47.40 Cu2 F6.60 N4 O8 P2, 0.5(C3 H6 O), 4(H2 O)'
_chemical_formula_sum            'C35.5 H58.4 Cu2 F6.6 N4 O12.5 P2'
_chemical_formula_weight         1055.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   36.5804(9)
_cell_length_c                   15.8953(5)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8790
_cell_measurement_theta_min      2.2270
_cell_volume                     21269.9(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 758)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            105574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.025
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       bar
_exptl_crystal_F_000             8749
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10478
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0493
_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/[\s^2^(Fo^2^)+(0.0658P)^2^+89.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8168
_reflns_number_total             10478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01420g2.cif
_cod_data_source_block           cute2pf2
_cod_original_cell_volume        21269.9(12)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C35.50 H58.40 Cu2 F6.60 N4 O12.50 P2'
_cod_database_code               7713403
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              36773
_shelx_hkl_checksum              39854