Rationalization of Noncovalent Interactions within Six New MII/8-Aminoquinoline Supramolecular Complexes (MII= Mn, Cu, and Cd): A Combined Experimental and Theoretical DFT Study
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bolouri, Zahra; Rahmati, Zahra; Esmaeilzadeh, Atefeh; Hassanpoor, Azam; Bauza, Antonio; Ballester, Pablo; Barceló-Oliver, Miquel; Mague, Joel T.; Notash, Behrouz; Frontera, Antonio; Crystal Growth & Design 15 (2015) 1351–; doi:10.1021/cg501752e

data_4512719
_publ_section_title
;
 Rationalization of Noncovalent Interactions within Six New
 MII/8-Aminoquinoline Supramolecular Complexes (MII= Mn, Cu, and Cd): A
 Combined Experimental and Theoretical DFT Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1351
_journal_paper_doi               10.1021/cg501752e
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 Mn N6 S2'
_chemical_formula_sum            'C20 H16 Mn N6 S2'
_chemical_formula_weight         459.45
_chemical_name_systematic
;
<i>cis</i>Bis(thiocyananato-\k<i>N</i>)bis(8-aminoquinoline-\k^2^
<i>N,N'</i>)manganese(II)
;
_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_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4622(7)
_cell_length_b                   14.4899(13)
_cell_length_c                   32.093(3)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2306
_cell_measurement_theta_min      2.5385
_cell_volume                     3935.1(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_data_collection       '<i>APEX2</i> (Bruker AXS, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker AXS, 2008)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker AXS 2013c)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.316
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2013b)'
_exptl_crystal_colour            'pale yellow-brown'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.747
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0435P)^2^+2.5443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4213
_reflns_number_total             5322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501752e_si_004.cif
_cod_data_source_block           JTM431_0m_a
_cod_depositor_comments
'Adding full bibliography for 4512714--4512719.cif.'
_cod_original_cell_volume        3935.2(6)
_cod_database_code               4512719
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2013-3
_shelx_res_checksum              22383
_shelx_hkl_checksum              99665