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_4503971
_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            'C12 H25 Er N4 O16 P4'
_chemical_formula_weight         772.50
_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                 91.931(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.519(4)
_cell_length_b                   17.221(6)
_cell_length_c                   16.653(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3014.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23057
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.2300
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         2.585
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0680P)^2^+18.4610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                5100
_reflns_number_total             6908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060590ysi20061101_042333.cif
_cod_data_source_block           1
_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        3015.0(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503971