An insight into the hydrogen bonding, halogen bonding and chalcogen bonding interactions in manganese(iii) complexes with N2O2donor salicylidine Schiff base ligands
Karmakar, Mridul; Sk, Wahedur; Gomila, Rosa M.; Drew, Michael. G. B.; Frontera, Antonio; Chattopadhyay, Shouvik; RSC Advances 13 (2023) 21211–21224; doi:10.1039/D3RA04044E

data_7247040
_publ_section_title
;
 An insight into the hydrogen bonding, halogen bonding and chalcogen
 bonding interactions in manganese(iii) complexes with N2O2donor
 salicylidine Schiff base ligands
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              21211
_journal_page_last               21224
_journal_paper_doi               10.1039/D3RA04044E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C21 H26 Cl3 Mn N2 O8 S'
_chemical_formula_weight         627.79
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                81.815(15)
_cell_angle_beta                 67.238(15)
_cell_angle_gamma                74.590(12)
_cell_formula_units_Z            2
_cell_length_a                   10.626(6)
_cell_length_b                   11.755(7)
_cell_length_c                   11.982(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      1.845
_cell_volume                     1329.2(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17133
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         1.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             644.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.3176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3045
_reflns_number_total             4862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04044e2.cif
_cod_data_source_block           3
_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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1329.1(14)
_cod_database_code               7247040
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              71869