A dianionic C<sub>3</sub>-symmetric scorpionate: synthesis and coordination chemistry.
Tretiakov, Serhii; Damen, Johannes A. M.; Lutz, Martin; Moret, Marc-Etienne; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13549–13556; doi:10.1039/d0dt02601h

data_7705316
_publ_section_title
;
 A dianionic C<sub>3</sub>-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C28 H40 K O10), C56 H48 Fe N6 P2, 0.5(C7 H8), 0.5(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C119.5 H140 Fe K2 N7 O20.5 P2'
_chemical_formula_weight         2198.37
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.771(3)
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_cell_angle_gamma                95.566(1)
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_cell_length_b                   18.1808(12)
_cell_length_c                   19.8655(13)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.49
_cell_volume                     5611.4(7)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, SADABS 2014/4'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83986
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.525
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
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_refine_diff_density_max         1.256
_refine_diff_density_min         -0.438
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         20904
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0661P)^2^+6.6570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11765
_reflns_number_total             20904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l0902a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_formula_sum        'C119.50 H140 Fe K2 N7 O20.50 P2'
_cod_database_code               7705316
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49867