Carbonate and phosphite encaged in the frameworks constructed by square lanthanum aminopolycarboxylates and sodium chlorides
Wang, Si-Yuan; Gao, Song; Dai, Jun-Wei; Shi, Yan-Ru; Dong, Xin; Weng, Weizheng; Zhou, Zhao-Hui; Dalton Transactions  (2019) –; doi:10.1039/C8DT04940H

data_7048818
_publ_section_title
;
 Carbonate and phosphite encaged in the frameworks constructed by square
 lanthanum aminopolycarboxylates and sodium chlorides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04940H
_journal_year                    2019
_chemical_formula_sum            'C10 H16 Cl La N2 Na4 O14 P'
_chemical_formula_weight         685.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           125
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-11 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0289(2)
_cell_length_b                   21.0289(2)
_cell_length_c                   9.5708(2)
_cell_measurement_temperature    446(2)
_cell_volume                     4232.35(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19142
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.7970
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2289
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.680
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+171.9636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2255
_reflns_number_total             2289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04940h2.cif
_cod_data_source_block           a
_cod_database_code               7048818