New 3D Lanthanide Phosphonates: Syntheses, Crystal Structure, Thermal Stability, Luminescence, and Magnetism
Fu, Ruibiao; Hu, Shengmin; Wu, Xintao; Crystal Growth & Design 14 (2014) 6197–; doi:10.1021/cg501355t

data_4512398
_publ_section_title
;
 New 3D Lanthanide Phosphonates: Syntheses, Crystal Structure, Thermal
 Stability, Luminescence, and Magnetism
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6197
_journal_paper_doi               10.1021/cg501355t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C3 H8 N Nd O7 P2'
_chemical_formula_weight         376.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.826(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.202(5)
_cell_length_b                   10.383(7)
_cell_length_c                   10.070(7)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.8228
_cell_volume                     854.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       '\w scans'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9241
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    6.462
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         6.214
_refine_diff_density_min         -3.303
_refine_diff_density_rms         0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0005P)^2^+87.5499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                1784
_reflns_number_total             1958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            6.cif
_cod_data_source_block           f1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512398--4512401.cif.
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_cod_original_cell_volume        854.6(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4512398