The lanthanide complexes of 2,2'-bipyridyl-6,6'-dicarboxylic dimethylanilides: the influence of a secondary coordination sphere on the stability, structure, luminescence and f-element extraction.
Borisova, Nataliya E.; Sumyanova, Tsagana B.; Kharcheva, Anastasia V.; Matveev, Petr I.; Ivanov, Alexey V.; Razumova, Elizaveta A.; Patsaeva, Svetlana V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16755–16765; doi:10.1039/c8dt03734e

data_7047941
_publ_section_title
;
 The lanthanide complexes of 2,2'-bipyridyl-6,6'-dicarboxylic
 dimethylanilides: the influence of a secondary coordination sphere on the
 stability, structure, luminescence and f-element extraction.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16755
_journal_page_last               16765
_journal_paper_doi               10.1039/c8dt03734e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C32 H34 Dy N7 O11'
_chemical_formula_sum            'C32 H34 Dy N7 O11'
_chemical_formula_weight         855.16
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Modified SHELXL output'
_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.3072(8)
_cell_length_b                   8.49250(10)
_cell_length_c                   16.9413(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.11
_cell_measurement_theta_min      5.28
_cell_volume                     6868.06(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79105
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         72.34
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    12.248
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                6194
_reflns_number_total             6624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03734e2.cif
_cod_data_source_block           dy34dime
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7047937--7047941.cif.
;
_cod_original_cell_volume        6868.05(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7047941