A series of lanthanide glutarates: lanthanide contraction effect on crystal frameworks of lanthanide glutarates
Tan, Xiao-Feng; Zhou, Jian; Zou, Hua-Hong; Fu, Lianshe; Tang, Qiuling; Wang, Peng; RSC Adv. 7 (2017) 17934–; doi:10.1039/C7RA01552F

data_7227934
_publ_section_title
;
 A series of lanthanide glutarates: lanthanide contraction effect on
 crystal frameworks of lanthanide glutarates
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17934
_journal_paper_doi               10.1039/C7RA01552F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C15 H24 La2 O15, 5(H2 O)'
_chemical_formula_sum            'C15 H34 La2 O20'
_chemical_formula_weight         812.24
_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
;
2017-01-21 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.349(16)
_cell_angle_beta                 104.110(9)
_cell_angle_gamma                98.526(10)
_cell_formula_units_Z            2
_cell_length_a                   9.076(2)
_cell_length_b                   9.867(3)
_cell_length_c                   16.303(4)
_cell_measurement_reflns_used    4781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.37
_cell_volume                     1344.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49759
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0081(5)
_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   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+2.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                4548
_reflns_number_total             4781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01552f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1345.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227934