LnIII‒CoII heterometallic chains based on pyridine substituted nitronyl nitroxides
Wang, Xiufeng; Li, Hongdao; Sun, Juan; Yang, Meng; Li, Cun; Li, Licun; New J. Chem. 41 (2017) 2973–; doi:10.1039/C6NJ03849B

data_7056055
_publ_section_title
;
 LnIII--CoII heterometallic chains based on pyridine substituted nitronyl
 nitroxides
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              2973
_journal_paper_doi               10.1039/C6NJ03849B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C49 H37 Co Dy F30 N6 O14'
_chemical_formula_sum            'C52 H37 Co Dy F30 N6 O14'
_chemical_formula_weight         1768.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-20 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.736(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.549(6)
_cell_length_b                   22.609(10)
_cell_length_c                   25.655(10)
_cell_measurement_reflns_used    18257
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     6971(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44499
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         12250
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+24.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10687
_reflns_number_total             12250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03849b2.cif
_cod_data_source_block           complex4Dy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056052--7056055.cif.
;
_cod_database_code               7056055
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24495
_shelx_fab_checksum              45724