Structures and magnetic properties of several phenoxo-O bridged dinuclear lanthanide complexes: Dy derivatives displaying substituent dependent magnetic relaxation behavior.
Wang, Wen-Min; Qiao, Wan-Zhen; Zhang, Hong-Xia; Wang, Shi-Yu; Nie, Yao-Yao; Chen, Hong-Man; Liu, Zhen; Gao, Hong-Ling; Cui, Jian-Zhong; Zhao, Bin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8182–8191; doi:10.1039/c6dt00220j

data_7038940
_publ_section_title
;
 Structures and magnetic properties of several phenoxo-O bridged dinuclear
 lanthanide complexes: Dy derivatives displaying substituent dependent
 magnetic relaxation behavior.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8182
_journal_page_last               8191
_journal_paper_doi               10.1039/c6dt00220j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C96 H74 Dy2 N4 O12'
_chemical_formula_weight         1800.59
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.472(2)
_cell_length_b                   17.083(3)
_cell_length_c                   20.359(4)
_cell_measurement_temperature    113(2)
_cell_volume                     3910.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45533
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.7984
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00256(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                7412
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00220j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 7038938--7038946.cif.
;
_cod_original_cell_volume        3910.9(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038940