Pentanuclear MII–MnII (M = Ni and Cu) complexes of N2O2 donor ligands with a variation of carboxylate anions: syntheses, structures, magnetic properties and catecholase-like activities
Ganguly, Sayantan; Bhunia, Pradip; Mayans, Júlia; Ghosh, Ashutosh; New Journal of Chemistry 46 (2022) 17260–17271; doi:10.1039/D2NJ02215J

data_7061719
_publ_section_title
;
 Pentanuclear MII--MnII (M = Ni and Cu) complexes of N2O2 donor ligands
 with a variation of carboxylate anions: syntheses, structures, magnetic
 properties and catecholase-like activities
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17260
_journal_page_last               17271
_journal_paper_doi               10.1039/D2NJ02215J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C96 H72 Cu2 Mn3 N10 O28, 2(H2 O)'
_chemical_formula_sum            'C96 H76 Cu2 Mn3 N10 O30'
_chemical_formula_weight         2141.56
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.391(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.202(3)
_cell_length_b                   26.949(6)
_cell_length_c                   12.759(3)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.20
_cell_volume                     4531.5(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      131.94
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.745
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8251
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0954P)^2^+5.4135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7037
_reflns_number_total             8251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02215j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 7061718--7061720.cif.
;
_cod_original_cell_volume        4531.4(17)
_cod_database_code               7061719
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Free rotating group:
 O15(H15A,H15B)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C28(H28), C23(H23), C8(H8), C24(H24), C32(H32), C31(H31), C3(H3),
 C30(H30), C46(H46), C18(H18), C42(H42), C35(H35), C39(H39), C19(H19), C21(H21),
  C44(H44), C20(H20), C45(H45), C5(H5), C7(H7), C6(H6), C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
;
_shelx_res_checksum              98057
_olex2_submission_special_instructions 'No special instructions were received'