Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding
Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 1578–1587; doi:10.1039/D0CE01534B

data_7242031
_publ_section_title
;
 Insight into non-covalent interactions in two triamine-based mononuclear
 iron(iii) Schiff base complexes with special emphasis on the formation of
 Br&#x22EF;\p halogen bonding
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1578
_journal_page_last               1587
_journal_paper_doi               10.1039/D0CE01534B
_journal_volume                  23
_journal_year                    2021
_chemical_compound_source
'slow evaporation of acetonitrile solution of 2; see text'
_chemical_formula_moiety         'C20 H25 N O6, C2 H3 N'
_chemical_formula_sum            'C22 H28 N2 O6'
_chemical_formula_weight         416.46
_chemical_name_common            'UCS1025B acetonitrile solvate'
_chemical_name_systematic
; 
(2aR,7R,7aS,7bR)-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-
6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro-
7,7b-dihydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione acetonitrile solvate  
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc6tpqd
_audit_creation_method           'SHELXL-93 with manual modification'
_audit_update_record
;
2003-02-07 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7479(3)
_cell_length_b                   13.9428(7)
_cell_length_c                   22.9270(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      30.04
_cell_volume                     2157.08(17)
_computing_cell_refinement       'CAD4/PC V1.1 (Kretschmar, 1992)'
_computing_data_collection       'CAD4/PC V1.1 (Kretschmar, 1992)'
_computing_data_reduction
'CAD4 SDP-PLUS (B. A. Frenz & Associates & Enraf-Nonius, 1988)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993) and PARST95 
(Nardelli, 1983, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5057
_diffrn_reflns_theta_max         74.94
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        random
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.36(23)
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_obs          0.0498
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1448
_refine_ls_wR_factor_obs         0.1411
_reflns_number_observed          4098
_reflns_number_total             4406
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d0ce01534b2.cif
_cod_data_source_block           2_MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3'.

data item '_atom_sites_solution_hydrogens' value 'difmap and geom'
was changed to 'mixed'.

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

 Adding full bibliography for 7242031--7242032.cif.
;
_cod_original_cell_volume        2157.1(2)
_cod_database_code               7242031