Two-dimensional layered lanthanide diphosphonates: synthesis, structures and sensing properties toward Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
Hou, Xiaomin; Yan, Chong-Chong; Xu, Xiuling; Liang, Ai-Qin; Song, Zu-Wei; Tang, Si-Fu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3809–3815; doi:10.1039/c9dt03531a

data_7702943
_publ_section_title
;
 Two-dimensional layered lanthanide diphosphonates: synthesis, structures
 and sensing properties toward Fe<sup>3+</sup> and
 Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3809
_journal_page_last               3815
_journal_paper_doi               10.1039/c9dt03531a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C9 H13 Nd O8 P2'
_chemical_formula_weight         455.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-16 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.943(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2412(9)
_cell_length_b                   8.3929(6)
_cell_length_c                   13.4782(9)
_cell_measurement_reflns_used    20534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      3.045
_cell_volume                     1374.58(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14581
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.042
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.071
_refine_diff_density_max         11.192
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+3.9980P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2045
_reflns_number_total             2400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03531a2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7702940--7702943.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702943
_shelxl_version_number           2013-2
_shelx_res_checksum              56267