Four 2D metal‒organic networks incorporating Cd-cluster SUBs: hydrothermal synthesis, structures and photoluminescent properties
Zang, Shuangquan; Su, Yang; Li, Yi-Zhi; Lin, Jianguo; Duan, Xianying; Meng, Qingjin; Gao, Song; CrystEngComm 11 (2009) 122–; doi:10.1039/b806899b

data_7200160
_publ_section_title
;
 Four 2D metal--organic networks incorporating Cd-cluster SUBs:
 hydrothermal synthesis, structures and photoluminescent properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              122
_journal_paper_doi               10.1039/b806899b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C64 H54 Cd9 O48, 2(C5 H4 N O), 2(H2 O)'
_chemical_formula_sum            'C74 H66 Cd9 N2 O52'
_chemical_formula_weight         2826.89
_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                79.113(3)
_cell_angle_beta                 79.926(4)
_cell_angle_gamma                83.023(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6423(18)
_cell_length_b                   12.354(2)
_cell_length_c                   16.323(3)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.28
_cell_volume                     2066.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11250
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0535
_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^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                5863
_reflns_number_total             7923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806899b.txt
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2066.2(6)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7200160