A series of homonuclear lanthanide complexes incorporating isonicotinic based carboxylate tectonic and oxalate coligand: structures, luminescent and magnetic properties
Feng, Xun; Chen, Jun-Ling; Wang, Li-Ya; Xie, Shi-Yu; Yang, Song; Huo, Su-Zhen; Ng, Seik-Weng; CrystEngComm 16 (2014) 1334–; doi:10.1039/c3ce41674g

data_7213637
_publ_section_title
;
 A series of homonuclear lanthanide complexes incorporating isonicotinic
 based carboxylate tectonic and oxalate coligand: structures, luminescent
 and magnetic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1334
_journal_paper_doi               10.1039/c3ce41674g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C9 H12 Gd N O10'
_chemical_formula_weight         451.45
_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
_cell_angle_alpha                106.60
_cell_angle_beta                 102.73
_cell_angle_gamma                94.14
_cell_formula_units_Z            2
_cell_length_a                   7.569
_cell_length_b                   8.766
_cell_length_c                   10.893
_cell_measurement_temperature    293(2)
_cell_volume                     668.503
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3603
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.045(3)
_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   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0620P)^2^+1.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2532
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41674g.txt
_cod_data_source_block           Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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_cell_volume        668.5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213637