Structure extending and cation exchange of Cd(ii) and Co(ii) materials compounds inducing fluorescence signal mutation
Huang, Shengli; Li, Xiaoxia; Shi, Xianju; Hou, Hongwei; Fan, Yaoting; Journal of Materials Chemistry 20 (2010) 5695–; doi:10.1039/c0jm00605j

data_7212918
_publ_section_title
;
 Structure extending and cation exchange of Cd(ii) and Co(ii) materials
 compounds inducing fluorescence signal mutation
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5695
_journal_paper_doi               10.1039/c0jm00605j
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C72 H60 Co3 N24 O16'
_chemical_formula_weight         1694.23
_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                79.47(3)
_cell_angle_beta                 81.33(3)
_cell_angle_gamma                83.27(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4783(19)
_cell_length_b                   11.429(2)
_cell_length_c                   17.298(4)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1248
_cell_measurement_theta_min      2.0082
_cell_volume                     1813.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19251
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0627P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                4610
_reflns_number_total             6713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm00605j.txt
_cod_data_source_block           polymer-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1813.6(6)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7212918