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_1561123
_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_sum            'C6 H8 Mn N6 O6'
_chemical_formula_weight         315.12
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1770(18)
_cell_length_b                   8.7750(18)
_cell_length_c                   6.8550(14)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     551.20(19)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  'double crystal monochromator'
_diffrn_radiation_source         'synchrotron, 1W2B at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72000
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1735
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_correction_T_min  0.7901
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_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^)+(0.1220P)^2^+0.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                886
_reflns_number_total             959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex1.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561123
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              9446
_shelx_hkl_checksum              4561