Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism and DFT study
Manda, Munirathnam; Arora, Himanshu; Sengupta, Arunava; Kant, Shashi; Lloret, Francesc; Mukherjee, Rabindranath; New Journal of Chemistry 45 (2021) 16019–16029; doi:10.1039/D1NJ01150B

data_7060900
_publ_section_title
;
 Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common
 carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism
 and DFT study
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16019
_journal_page_last               16029
_journal_paper_doi               10.1039/D1NJ01150B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C15 H26 N3 Ni O3, Cl O4'
_chemical_formula_sum            'C15 H26 Cl N3 Ni O7'
_chemical_formula_weight         454.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8845(5)
_cell_length_b                   17.5819(9)
_cell_length_c                   21.6657(11)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.54
_cell_volume                     3765.2(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31007
_diffrn_reflns_theta_full        28.3102
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.6035
_exptl_crystal_description       block
_exptl_crystal_F_000             1908.9303
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.5250
_refine_diff_density_min         -0.5244
_refine_diff_density_rms         0.0947
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             8.7910
_refine_ls_goodness_of_fit_ref   0.9199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.9196
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0296
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4096
_reflns_number_total             4673
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj01150b2.cif
_cod_data_source_block           30marb
_cod_depositor_comments
'Adding full bibliography for 7060898--7060901.cif.'
_cod_database_code               7060900
_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) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C15-H3
 1.923602 with sigma of 0.02
 Ni1-H3
 2.689594 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C12(H12a,H12b), C13(H13a,H13b), C7(H7a,H7b), C8(H8a,H8b)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3a), C5(H5)
3.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C15(H15a,H15b,H15c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'