Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers
Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang; The Journal of Physical Chemistry C 121 (2017) 22727–; doi:10.1021/acs.jpcc.7b08271

data_1547638
_publ_section_title
;
 Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              22727
_journal_paper_doi               10.1021/acs.jpcc.7b08271
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C30 H32 Mn2 N14, 2(B F4)'
_chemical_formula_sum            'C30 H32 B2 F8 Mn2 N14'
_chemical_formula_weight         872.19
_chemical_name_common            C30H32Mn2N14B2F8
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_beta                 95.304(3)
_cell_angle_gamma                90
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_cell_length_b                   16.1831(15)
_cell_length_c                   12.3918(12)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.53
_cell_volume                     1863.5(3)
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0399
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'I\mS microfocus'
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_exptl_absorpt_correction_T_max  0.7454
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.714
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+3.5184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b08271_si_003.cif
_cod_data_source_block           Mn2-BF4
_cod_depositor_comments
'Adding full bibliography for 1547637--1547638.cif.'
_cod_database_code               1547638
_shelx_shelxl_version_number     2016/6
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