A theoretical insight on the anion⋯anion interactions observed in the solid state structure of a hetero-trinuclear complex
Ghosh, Kousik; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 1429–1438; doi:10.1039/D0CE01513J

data_7242018
_publ_section_title
;
 A theoretical insight on the anion&#x22EF;anion interactions observed in
 the solid state structure of a hetero-trinuclear complex
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1429
_journal_page_last               1438
_journal_paper_doi               10.1039/D0CE01513J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H74 Co2 K N4 O14 I3'
_chemical_formula_sum            'C64 H74 Co2 I3 K N4 O14'
_chemical_formula_weight         1660.94
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                76.683(2)
_cell_angle_beta                 68.564(2)
_cell_angle_gamma                85.169(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9934(11)
_cell_length_b                   14.1253(11)
_cell_length_c                   19.0474(15)
_cell_measurement_reflns_used    3948
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.57
_cell_volume                     3410.3(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93752
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660.0
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.302
_exptl_transmission_factor_max   0.556
_exptl_transmission_factor_min   0.470
_refine_diff_density_max         1.569
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+11.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11044
_reflns_number_total             11906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01513j2.cif
_cod_data_source_block           cif
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242018.cif.
;
_cod_database_code               7242018
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              40681