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_4512715
_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         'C18 H20 Mn N4 O2, 2(Br), 3(C9 H8 N2)'
_chemical_formula_sum            'C45 H44 Br2 Mn N10 O2'
_chemical_formula_weight         971.66
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.6100(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0468(8)
_cell_length_b                   10.9174(11)
_cell_length_c                   23.914(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      27.9992
_cell_measurement_theta_min      2.5340
_cell_volume                     2086.9(4)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        28.260
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.053
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2014)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.699
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.7229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             5150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501752e_si_003.cif
_cod_data_source_block           jtm429_0m_a
_cod_depositor_comments
'Adding full bibliography for 4512714--4512719.cif.'
_cod_database_code               4512715
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              90749
_shelx_hkl_checksum              82974