Syntheses, characterisation, magnetism and photoluminescence of a homodinuclear Ln(III)-Schiff base family
Chakraborty, Joy; Ray, Aurkie; Pilet, Guillaume; Chastanet, Guillaume; Luneau, Dominique; Ziessel, Raymond F.; Charbonnière, Loïc J.; Carrella, Luca; Rentschler, Eva; El Fallah, M. S.; Mitra, Samiran; Dalton Transactions  (2009) 10263–10272; doi:10.1039/b908910a

data_7030511
_publ_section_title
;
 Syntheses, characterisation, magnetism and photoluminescence of a
 homodinuclear Ln(III)-Schiff base family
;
_journal_coden_ASTM              DTARAF
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10263
_journal_page_last               10272
_journal_paper_doi               10.1039/b908910a
_journal_year                    2009
_chemical_formula_moiety         ' C36 H36 N8 Nd2 O10 '
_chemical_formula_sum            'C36 H36 N8 Nd2 O10'
_chemical_formula_weight         1029.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-02-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 110.732(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.911(5)
_cell_length_b                   11.938(5)
_cell_length_c                   13.960(5)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      1
_cell_volume                     2012.3(14)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9886
_diffrn_reflns_theta_full        26.904
_diffrn_reflns_theta_max         33.205
_diffrn_reflns_theta_min         1.848
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      1.703
_exptl_crystal_description       ' rhombic '
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.005467
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.01 0.279 0.627
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0685
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0455
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4052
_reflns_number_total             6550
_reflns_threshold_expression     I>3.00u(I)
_cod_duplicate_entry             7002881
_cod_data_source_file            b908910a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C36 H36 N8 Nd2 O10 '
_cod_database_code               7030511