Coexistence of long-range ferromagnetic ordering and spin-glass behavior observed in the first inorganic‒organic hybrid 1-D oxalate-bridging nona-MnII sandwiched tungstoantimonate chain
Liu, Jiancai; Luo, Jie; Han, Qing; Cao, Jing; Chen, Lijuan; Song, You; Zhao, Junwei; Journal of Materials Chemistry C 5 (2017) 2043–; doi:10.1039/C6TC05479J

data_7236461
_publ_section_title
;
 Coexistence of long-range ferromagnetic ordering and spin-glass behavior
 observed in the first inorganic--organic hybrid 1-D oxalate-bridging
 nona-MnII sandwiched tungstoantimonate chain
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2043
_journal_paper_doi               10.1039/C6TC05479J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.5(C12 Mn18 Na4 O212 Sb4 W36), 17(O)'
_chemical_formula_sum            'C6 H94 Mn9 Na2 O123 Sb2 W18'
_chemical_formula_weight         6228.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-12-18 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.140(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.061(4)
_cell_length_b                   27.381(6)
_cell_length_c                   23.825(5)
_cell_measurement_reflns_used    6984
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.083
_cell_measurement_theta_min      2.522
_cell_volume                     11318(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.777
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1559 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.4971. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             11180
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.774
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                7145
_reflns_number_total             9863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tc05479j2.cif
_cod_data_source_block           1
_cod_database_code               7236461
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(Mn6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: Mn6(0.25) Mn6'(0.25) O8W(0.15) O8W'(0.35) O15W(0.5) O16W(0.5)
 O17W(0.5) O18W(0.5) O20W(0.5) O24W(0.5)
 Fixed Uiso: O7W(0.07907) O10W(0.09602) O11W(0.09866) O12W(0.09785)
 O13W(0.09083) O19W(0.08711)
;
_olex2_submission_special_instructions 'No special instructions were received'