Spin crossover iron(II) coordination polymer chains: syntheses, structures, and magnetic characterizations of [Fe(aqin)2(μ2-M(CN)4)] (M = Ni(II), Pt(II), aqin = quinolin-8-amine).
Setifi, Fatima; Milin, Eric; Charles, Catherine; Thétiot, Franck; Triki, Smail; Gómez-García, Carlos J; Inorganic chemistry 53 (2014) 97–104; doi:10.1021/ic401721x

data_4337444
_publ_section_title
;
 Spin crossover iron(II) coordination polymer chains: syntheses,
 structures, and magnetic characterizations of [Fe(aqin)2(\m2-M(CN)4)] (M
 = Ni(II), Pt(II), aqin = quinolin-8-amine).
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              97
_journal_page_last               104
_journal_paper_doi               10.1021/ic401721x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C22 H16 Fe N8 Ni'
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_chemical_name_systematic
;
 ?
;
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_cell_length_b                   12.0719(7)
_cell_length_c                   9.7282(5)
_cell_measurement_reflns_used    1993
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_cell_measurement_theta_min      3.2707
_cell_volume                     1061.07(11)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur 2 CCd Oxford Diffraction'
_diffrn_measurement_method       'omega scan'
_diffrn_orient_matrix_UB_11      0.0141382445
_diffrn_orient_matrix_UB_12      0.0577368634
_diffrn_orient_matrix_UB_13      0.0073381258
_diffrn_orient_matrix_UB_21      0.0772247235
_diffrn_orient_matrix_UB_22      -0.0106049874
_diffrn_orient_matrix_UB_23      0.0128093313
_diffrn_orient_matrix_UB_31      0.0007591555
_diffrn_orient_matrix_UB_32      0.0039617597
_diffrn_orient_matrix_UB_33      -0.0726523278
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
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_diffrn_reflns_theta_full        30
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_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96914
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;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange green'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plaque
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1248
_reflns_number_total             3076
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401721x_si_003.cif
_cod_data_source_block           Fe(amq)2(Ni(CN)4-293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337444