Iron pentacarbonyl ligands on silver scorpionates
Wang, Guocang; Noonikara Poyil, Anurag; Fernandez, Israel; Dias, Rasika; Chemical Communications  (2022) –; doi:10.1039/D1CC06859H

data_7129704
_publ_section_title
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 Iron pentacarbonyl ligands on silver scorpionates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06859H
_journal_year                    2022
_chemical_formula_moiety         'C20 H4 Ag B F18 Fe N6 O5'
_chemical_formula_sum            'C20 H4 Ag B F18 Fe N6 O5'
_chemical_formula_weight         924.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.251(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4955(4)
_cell_length_b                   25.9298(8)
_cell_length_c                   10.7081(3)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.05
_cell_volume                     2932.60(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40436
_diffrn_reflns_theta_full        30.5308
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0592 before and 0.0428 after correction. The Ratio of minimum to maximum transmission is 0.8915. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0944
_exptl_crystal_description       flat
_exptl_crystal_F_000             1783.6038
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.9194
_refine_diff_density_min         -0.9539
_refine_diff_density_rms         0.1076
_refine_ls_d_res_high            0.6995
_refine_ls_d_res_low             6.6890
_refine_ls_goodness_of_fit_ref   1.0602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0602
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+3.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                8498
_reflns_number_total             8966
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1cc06859h2.cif
_cod_data_source_block           rad526a_a
_cod_database_code               7129704
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B(H)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'