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_1547637
_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(F6 P)'
_chemical_formula_sum            'C30 H32 F12 Mn2 N14 P2'
_chemical_formula_weight         988.51
_chemical_name_common            C30H32Mn2N14P2F12
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.694(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5331(13)
_cell_length_b                   16.220(3)
_cell_length_c                   12.8433(18)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.48
_cell_volume                     1979.3(5)
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.7456
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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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_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0658P)^2^+1.1906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3368
_reflns_number_total             4568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b08271_si_002.cif
_cod_data_source_block           Mn2-PF6
_cod_depositor_comments
'Adding full bibliography for 1547637--1547638.cif.'
_cod_database_code               1547637
_shelx_shelxl_version_number     2016/6
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