Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies
Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.; Crystals 14 (2024) 318–; doi:10.3390/cryst14040318

data_1571376
_publ_section_title
;
 Energetic Features of H-Bonded and \p-Stacked Assemblies in
 Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental
 and Theoretical Studies
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              318
_journal_paper_doi               10.3390/cryst14040318
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C24 H28 Mn N4 O5'
_chemical_formula_weight         507.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2401(10)
_cell_length_b                   12.1579(7)
_cell_length_c                   10.1312(6)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.36
_cell_volume                     2369.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19422
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         7.285
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.3359.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0087(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.9849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2037
_reflns_number_total             2136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            MnCl2_DMP_bz.cif
_cod_data_source_block           shelx
_cod_database_code               1571376
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.217
_shelx_estimated_absorpt_t_max   0.374
_shelx_res_checksum              44093
_shelx_hkl_checksum              59927