A Series of Highly Connected Metal‒Organic Frameworks Based on Triangular Ligands and d10Metals: Syntheses, Structures, Photoluminescence, and Photocatalysis
Kan, Wei-Qiu; Liu, Bo; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Crystal Growth & Design 12 (2012) 2288–; doi:10.1021/cg2015644

data_4505921
_publ_section_title
;
 A Series of Highly Connected Metal--Organic Frameworks Based on
 Triangular Ligands and d10Metals: Syntheses, Structures,
 Photoluminescence, and Photocatalysis
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2288
_journal_paper_doi               10.1021/cg2015644
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C62 H44 Cd3 N16 O15, 1.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cd3 N16 O16.5'
_chemical_formula_weight         1617.36
_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                79.627(5)
_cell_angle_beta                 75.548(5)
_cell_angle_gamma                80.163(5)
_cell_formula_units_Z            2
_cell_length_a                   13.424(5)
_cell_length_b                   15.123(5)
_cell_length_c                   15.702(5)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1802
_cell_measurement_theta_min      3.0244
_cell_volume                     3009.7(18)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17604
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         10677
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                7498
_reflns_number_total             10677
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg2015644_si_002.cif
_cod_data_source_block           compound-4
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C62 H47 Cd3 N16 O16.50'
_cod_database_code               4505921