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_1571377
_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            'C18 H26 Cu N4 O4'
_chemical_formula_weight         425.97
_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   geom
_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                   15.6899(5)
_cell_length_b                   10.7161(3)
_cell_length_c                   11.3062(4)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.82
_cell_volume                     1900.96(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29490
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.325
_diffrn_reflns_theta_min         6.351
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8743.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0690P)^2^+4.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1696
_reflns_number_total             1721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CuCl2_crotonate_DMP.cif
_cod_data_source_block           shelx
_cod_database_code               1571377
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              55652
_shelx_hkl_checksum              21578