Novel Luminescent Lanthanide(III) Diphosphonates with Rarely Observed Topology
Tang, Si-Fu; Song, Jun-Ling; Li, Xiu-Ling; Mao, Jiang-Gao; Crystal Growth & Design 7 (2007) 360–; doi:10.1021/cg060590y

data_4503969
_publ_section_title
;
 Novel Luminescent Lanthanide(III) Diphosphonates with Rarely Observed
 Topology
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              360
_journal_paper_doi               10.1021/cg060590y
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C48 H116 La4 N16 O72 P16'
_chemical_formula_weight         3120.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.992(5)
_cell_angle_beta                 73.154(5)
_cell_angle_gamma                72.353(5)
_cell_formula_units_Z            2
_cell_length_a                   14.3339(18)
_cell_length_b                   20.760(3)
_cell_length_c                   21.507(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5605.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44237
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         4.111
_refine_diff_density_min         -2.778
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         25362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+29.9373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                22136
_reflns_number_total             25362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060590ysi20061101_042239.cif
_cod_data_source_block           C48H116La4N16O72P16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5605.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503969