Syntheses, structures, and magnetic properties of homodinuclear lanthanide complexes based on dinucleating Schiff base ligands.
Gao, Feng; Yang, Feng-Lei; Zhu, Guang-Zhou; Zhao, Yue; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20232–20241; doi:10.1039/c5dt03580e

data_7036951
_publ_section_title
;
 Syntheses, structures, and magnetic properties of homodinuclear
 lanthanide complexes based on dinucleating Schiff base ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20232
_journal_page_last               20241
_journal_paper_doi               10.1039/c5dt03580e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C74 H92 Cl4 Co2 Gd2 N4 O22 P6'
_chemical_formula_sum            'C74 H92 Cl4 Co2 Gd2 N4 O22 P6'
_chemical_formula_weight         2149.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                68.314(2)
_cell_angle_beta                 82.664(3)
_cell_angle_gamma                73.937(2)
_cell_formula_units_Z            2
_cell_length_a                   17.2141(16)
_cell_length_b                   18.5487(12)
_cell_length_c                   18.7655(14)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.22
_cell_volume                     5348.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28379
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7177
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         20418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                12190
_reflns_number_total             20418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03580e2.cif
_cod_data_source_block           gf78_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036943--7036951.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7036951