π-Conjugation in Gd13Fe10C13 and Its Oxycarbide: Unexpected Connections between Complex Carbides and Simple Organic Molecules.
Hadler, Amelia B.; Yannello, Vincent J.; Bi, Wenli; Alp, E. Ercan; Fredrickson, Daniel C.; Journal of the American Chemical Society 136 (2014) 12073–; doi:10.1021/ja505868w

data_4122456
_publ_section_title
;
 \p-Conjugation in Gd13Fe10C13 and Its Oxycarbide: Unexpected Connections
 between Complex Carbides and Simple Organic Molecules.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12073
_journal_paper_doi               10.1021/ja505868w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C12.02 Fe10 Gd13 O0.98'
_chemical_formula_weight         2762.8
_chemical_name_common            Gd13Fe10C12.02O0.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2299(5)
_cell_length_b                   16.0158(8)
_cell_length_c                   31.6935(14)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    295.5(3)
_cell_measurement_theta_max      29.2770
_cell_measurement_theta_min      5.0730
_cell_volume                     4685.1(4)
_diffrn_ambient_temperature      295.5(3)
_diffrn_detector_area_resol_mean 5.1937
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            6437
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         3.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    42.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66152
_exptl_absorpt_correction_type   'multi-scan and spherical'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.8312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             9376
_exptl_crystal_size_max          0.0450
_exptl_crystal_size_mid          0.0412
_exptl_crystal_size_min          0.0176
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.04
_refine_ls_abs_structure_details
'  1057 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_constraints    15
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0255
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                2403
_reflns_number_total             2616
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja505868w_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4122456.cif.
;
_cod_database_code               4122456