Chemical/Physical Pressure Tunable Spin-Transition Temperature and Hysteresis in a Two-Step Spin Crossover Porous Coordination Framework
Jian-Bin Lin; Wei Xue; Bao-Ying Wang; Jun Tao; Wei-Xiong Zhang; Jie-Peng Zhang; Xiao-Ming Chen; Inorganic Chemistry 51 (2012) 9423–9430; doi:10.1021/ic301237p

data_4330239
_publ_section_title
;
 Chemical/Physical Pressure Tunable Spin-Transition Temperature and
 Hysteresis in a Two-Step Spin Crossover Porous Coordination Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9423
_journal_page_last               9430
_journal_paper_doi               10.1021/ic301237p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C25 H18 Br2 Fe N10 O'
_chemical_formula_weight         690.16
_chemical_name_systematic
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 ? 
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_cell_length_a                   8.5530(4)
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_cell_measurement_reflns_used    3396
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_cell_measurement_theta_min      3.0008
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
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_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4891
_diffrn_reflns_theta_full        62.62
_diffrn_reflns_theta_max         62.62
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    9.071
_exptl_absorpt_correction_T_max  0.4957
_exptl_absorpt_correction_T_min  0.3632
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.860
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_refine_diff_density_max         1.270
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
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_refine_ls_number_parameters     348
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                4046
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301237p_si_002_5.cif
_cod_data_source_block           1-MeOH_153K
_cod_database_code               4330239