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_7056791
_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            'C13 H26 Eu2 N O23 P'
_chemical_formula_weight         899.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 109.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5659(4)
_cell_length_b                   14.4845(5)
_cell_length_c                   15.8549(5)
_cell_measurement_reflns_used    6980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.34
_cell_volume                     2505.07(15)
_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 0.989
_diffrn_measured_fraction_theta_max 0.990
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13865
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.910
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
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_exptl_transmission_factor_min   0.748
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+2.9737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4494
_reflns_number_total             5149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03690f2.cif
_cod_data_source_block           szg245
_cod_depositor_comments
'Adding full bibliography for 7056790--7056794.cif.'
_cod_database_code               7056791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              2586