Two three-dimensional [Mo<sup>III</sup>(CN)<sub>7</sub>]<sup>4-</sup>-based magnets showing new topologies and ferrimagnetic ordering below 80 K.
Wei, Xiao-Qin; Wang, Kang-Jie; Wu, Dong-Qing; Shao, Dong; Shi, Le; Shen, Fu-Xing; Wei, Hai-Yan; Wang, Xin-Yi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8843–8852; doi:10.1039/c9dt01290g

data_7700036
_publ_section_title
;
 Two three-dimensional
 [Mo<sup>III</sup>(CN)<sub>7</sub>]<sup>4-</sup>-based magnets showing new
 topologies and ferrimagnetic ordering below 80 K.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8843
_journal_page_last               8852
_journal_paper_doi               10.1039/c9dt01290g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C11 H17 Mn2 Mo N8 O5'
_chemical_formula_weight         547.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc21q98c
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.206(11)
_cell_angle_beta                 92.618(11)
_cell_angle_gamma                107.265(10)
_cell_formula_units_Z            2
_cell_length_a                   7.961(6)
_cell_length_b                   8.932(6)
_cell_length_c                   14.020(10)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    153
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.72
_cell_volume                     948.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4486
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.458
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       foliated
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0764P)^2^+0.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2291
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01290g2.cif
_cod_data_source_block           MnMoDMF
_cod_depositor_comments
'Adding full bibliography for 7700036--7700037.cif.'
_cod_database_code               7700036
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.825
_exptl_absorpt_special_details   'SADABS: Bruker, 2000'
_shelx_res_checksum              28816