A series of rare earth complexes with novel non-interpenetrating 3D networks: synthesis, structures, magnetic and optical properties.
Wei, Xiao-Hua; Yang, Lin-Yan; Liao, Sheng-Yun; Zhang, Ming; Tian, Jin-Lei; Du, Pei-Yao; Gu, Wen; Liu, Xin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5793–5800; doi:10.1039/c3dt53112k

data_7029442
_publ_section_title
;
 A series of rare earth complexes with novel non-interpenetrating 3D
 networks: synthesis, structures, magnetic and optical properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5793
_journal_page_last               5800
_journal_paper_doi               10.1039/c3dt53112k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C21 H11 Nd O9'
_chemical_formula_weight         551.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.762(6)
_cell_length_b                   9.1425(18)
_cell_length_c                   16.364(3)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.07
_cell_volume                     4086.7(17)
_computing_data_collection       'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_molecular_graphics    'Rigaku SHELXTL(Sheldrick, 1990)'
_computing_publication_material  'Rigaku SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku 002 Saturn 944 area detector'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12636
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.624
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0691P)^2^+10.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2874
_reflns_number_total             3595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53112k.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4086.7(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029442