Two isomorphous 3-D lanthanide oxalatophosphonate frameworks based on glyphosate: syntheses, crystal structures, and luminescence properties
Zhang, Lijuan; Xu, Sheng; Zhou, Yunshan; Zheng, Xiaorui; Yu, Chao; Shi, Zonghai; Hassan, Sadaf ul; Chen, Chao; CrystEngComm 13 (2011) 6511–; doi:10.1039/c1ce05489a

data_7206621
_publ_section_title
;
 Two isomorphous 3-D lanthanide oxalatophosphonate frameworks based on
 glyphosate: syntheses, crystal structures, and luminescence properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6511
_journal_paper_doi               10.1039/c1ce05489a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C10 H19.02 Eu2 N2 O20.51 P2'
_chemical_formula_weight         861.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 98.504(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.132(5)
_cell_length_b                   10.507(3)
_cell_length_c                   15.816(5)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2322.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       Multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9182
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.589
_exptl_absorpt_correction_T_max  0.4877
_exptl_absorpt_correction_T_min  0.4011
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0266P)^2^+3.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                2494
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05489a.txt
_cod_data_source_block           bo495
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206621