Novel Cadmium(II) Phosphonatophenylsulfonate Cluster Compounds: Syntheses, Structures, and Luminescent Properties
Du, Zi-Yi; Li, Xiu-Ling; Liu, Qing-Yan; Mao, Jiang-Gao; Crystal Growth & Design 7 (2007) 1501–; doi:10.1021/cg070280v

data_4504308
_publ_section_title
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 Novel Cadmium(II) Phosphonatophenylsulfonate Cluster Compounds:&#x00A0;
 Syntheses, Structures, and Luminescent Properties
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_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1501
_journal_paper_doi               10.1021/cg070280v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C120 H108 Cd6 N16 O38 P4 S4'
_chemical_formula_weight         3308.74
_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                84.590(9)
_cell_angle_beta                 76.168(9)
_cell_angle_gamma                67.475(6)
_cell_formula_units_Z            2
_cell_length_a                   17.152(4)
_cell_length_b                   21.120(5)
_cell_length_c                   21.207(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6890(3)
_computing_cell_refinement       'Saturn 70 CCD'
_computing_data_collection       'Saturn 70 CCD'
_computing_data_reduction        'Saturn 70 CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Saturn 70 CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54492
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-liked
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1727
_refine_ls_number_reflns         31030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+11.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                19312
_reflns_number_total             31030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070280vsi20070323_084654.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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504308