Structural and magnetic properties of heptacoordinated MnIIcomplexes containing a 15-membered pyridine-based macrocycle and halido/pseudohalido axial coligands
Drahoš, Bohuslav; Herchel, Radovan; Trávníček, Zdeněk; RSC Adv. 6 (2016) 34674–; doi:10.1039/C6RA03754B

data_7224892
_publ_section_title
;
 Structural and magnetic properties of heptacoordinated MnIIcomplexes
 containing a 15-membered pyridine-based macrocycle and
 halido/pseudohalido axial coligands
;
_journal_issue                   41
_journal_name_full               'RSC Adv.'
_journal_page_first              34674
_journal_paper_doi               10.1039/C6RA03754B
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C15 H21 Mn N5 O2 S2'
_chemical_formula_weight         422.43
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.348(2)
_cell_angle_beta                 110.850(2)
_cell_angle_gamma                101.570(2)
_cell_formula_units_Z            3
_cell_length_a                   10.1382(7)
_cell_length_b                   11.3567(8)
_cell_length_c                   14.0782(10)
_cell_measurement_reflns_used    16416
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     1400.79(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14537
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       cube
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.061
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1250P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                8501
_reflns_number_total             8526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra03754b2.cif
_cod_data_source_block           b
_cod_database_code               7224892
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40307