Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
Pichon, Céline; Suaud, Nicolas; Duhayon, Carine; Guihéry, Nathalie; Sutter, Jean-Pascal; Journal of the American Chemical Society 140 (2018) 7698–7704; doi:10.1021/jacs.8b03891

data_4132428
_publ_section_title
;
 Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal
 Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7698
_journal_page_last               7704
_journal_paper_doi               10.1021/jacs.8b03891
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C61 H53 Cr2 Fe1 N21 O6'
_chemical_formula_sum            'C61 H53 Cr2 Fe N21 O6'
_chemical_formula_weight         1336.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 93.5112(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9823(8)
_cell_length_b                   23.0229(10)
_cell_length_c                   17.6605(8)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     7297.8(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            143860
_diffrn_reflns_theta_full        25.703
_diffrn_reflns_theta_max         25.703
_diffrn_reflns_theta_min         1.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0045361
_refine_ls_shift/su_mean         0.0009687
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.209 0.190 0.856E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0445
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0345
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                12192
_reflns_number_total             13858
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0335
_oxford_reflns_number_all        13823
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja8b03891_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C61 H53 Cr2 Fe1 N21 O6'
_cod_database_code               4132428