Series of Cd(II) Metal‒Organic Frameworks Based on a Flexible Tripodal Ligand and Polycarboxylate Acids: Syntheses, Structures, and Photoluminescent Properties
Wang, Xianjuan; Liu, Yanhua; Xu, Chunying; Guo, Qianqian; Hou, Hongwei; Fan, Yaoting; Crystal Growth & Design 12 (2012) 2435–; doi:10.1021/cg3000729

data_4506008
_publ_section_title
;
 Series of Cd(II) Metal--Organic Frameworks Based on a Flexible Tripodal
 Ligand and Polycarboxylate Acids: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2435
_journal_paper_doi               10.1021/cg3000729
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '2(C60 H54 Cd3 N18 O15), 2(O0.50)'
_chemical_formula_sum            'C120 H122 Cd6 Cl0 N36 O31'
_chemical_formula_weight         3238.94
_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                101.37(3)
_cell_angle_beta                 110.85(3)
_cell_angle_gamma                106.33(3)
_cell_formula_units_Z            1
_cell_length_a                   12.873(3)
_cell_length_b                   16.984(3)
_cell_length_c                   17.868(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3305.5(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_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.7891
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.084
_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     880
_refine_ls_number_reflns         11643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+4.6695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                9972
_reflns_number_total             11643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000729_si_002.cif
_cod_data_source_block           3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3305.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506008