Self-assembly of novel manganese (II) compounds based on bifunctional-group ligands: Synthesis, structures, and magnetic properties
Yan, Juan-zhi; Lu, Li-ping; Zhu, Miao-li; Feng, Si-si; Journal of Solid State Chemistry 262 (2018) 351–359; doi:10.1016/j.jssc.2018.03.035

data_1561125
_publ_section_title
;
 Self-assembly of novel manganese (II) compounds based on
 bifunctional-group ligands: Synthesis, structures, and magnetic
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              351
_journal_page_last               359
_journal_paper_doi               10.1016/j.jssc.2018.03.035
_journal_volume                  262
_journal_year                    2018
_chemical_formula_moiety         'C27 H42 Mn3 N18 O9'
_chemical_formula_sum            'C27 H42 Mn3 N18 O9'
_chemical_formula_weight         927.60
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.600(3)
_cell_length_b                   26.600(3)
_cell_length_c                   26.600(3)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.5
_cell_volume                     18821(4)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       mar555
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27670
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.475
_diffrn_reflns_theta_max         25.475
_diffrn_reflns_theta_min         3.470
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.772
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.520
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.609
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.1022
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3246
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1127
_reflns_number_total             1366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex4.cif
_cod_data_source_block           Complex4
_cod_original_cell_volume        18821(6)
_cod_database_code               1561125
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              3132
_shelx_hkl_checksum              65489
_shelx_fab_checksum              29000