2D and 3D bimetallic oxalate-based ferromagnets prepared by insertion of different Fe(III) spin crossover complexes.
Clemente-León, Miguel; Coronado, Eugenio; López-Jordà, Maurici; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4903–4910; doi:10.1039/c001067g

data_7025464
_publ_section_title
;
 2D and 3D bimetallic oxalate-based ferromagnets prepared by insertion of
 different Fe(III) spin crossover complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4903
_journal_page_last               4910
_journal_paper_doi               10.1039/c001067g
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C54 H52 Cr2 Fe2 Mn2 N14 O41'
_chemical_formula_weight         1878.66
_chemical_name_systematic
;
?
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_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
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CrysAlisPro, 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_reduction
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CrysAlisPro, 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      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.9139
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, 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            brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
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_refine_diff_density_max         0.754
_refine_diff_density_min         -0.504
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(4)
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_refine_ls_goodness_of_fit_ref   0.827
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                4367
_reflns_number_total             10434
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c001067g.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3567.5(12)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7025464