Exo-bonded six-membered heterocycle in the crystal structures of RE7Co2Ge4 (RE = La-Nd).
Ponou, Siméon; Lidin, Sven; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18522–18531; doi:10.1039/c6dt03302d

data_7041005
_publ_section_title
;
 Exo-bonded six-membered heterocycle in the crystal structures of
 RE7Co2Ge4 (RE = La-Nd).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18522
_journal_page_last               18531
_journal_paper_doi               10.1039/c6dt03302d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Co2 Ge4 Nd7'
_chemical_formula_weight         1417.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.478(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1859(5)
_cell_length_b                   12.2022(6)
_cell_length_c                   12.2000(8)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.88
_cell_volume                     1289.21(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23501
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    39.23
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    7.3052
_exptl_crystal_F_000             1204
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       240(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    0
_refine_ls_number_parameters     122
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0428
_refine_ls_shift/su_mean         0.0059
_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          0.0902
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                3901
_reflns_number_total             6741
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt03302d1.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/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041002--7041005.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7041005