Lanthanide oxalatophosphonates with two types of layered structures: syntheses, structures, luminescence and magnetic properties
Wang, Ting-Ting; Su, Yu-Ming; Jiao, Cheng-Qi; Cai, Xiao-Ou; Sun, Hong-Mei; Zhu, Yan-Yu; Sun, Zhen-Gang; New Journal of Chemistry 42 (2018) 1235–; doi:10.1039/C7NJ03690F

data_7056794
_publ_section_title
;
 Lanthanide oxalatophosphonates with two types of layered structures:
 syntheses, structures, luminescence and magnetic properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1235
_journal_paper_doi               10.1039/C7NJ03690F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C18 H30 N2 O20 P2 Pr2'
_chemical_formula_weight         938.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.3480(10)
_cell_angle_beta                 98.0560(10)
_cell_angle_gamma                93.4980(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2863(6)
_cell_length_b                   12.9372(12)
_cell_length_c                   17.0220(15)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      57.626
_cell_measurement_theta_min      4.834
_cell_volume                     1368.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7748
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.973
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.896
_exptl_transmission_factor_min   0.663
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.4482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3526
_reflns_number_total             5505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03690f2.cif
_cod_data_source_block           szg244
_cod_depositor_comments
'Adding full bibliography for 7056790--7056794.cif.'
_cod_database_code               7056794
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              54916