A Unique Optical and Electrical Multifunctional Metal−Organic Framework Based on Polynuclear Rod-Shaped Secondary Building Units Constructed from a “Three Birds with One Stone” in Situ Reaction Process
Xu, Xinxin; Zhang, Xia; Liu, Xiaoxia; Sun, Ting; Wang, Enbo; Crystal Growth & Design 10 (2010) 2272–; doi:10.1021/cg901605j

data_4502713
_publ_section_title
;
 A Unique Optical and Electrical Multifunctional Metal&#x2212;Organic
 Framework Based on Polynuclear Rod-Shaped Secondary Building Units
 Constructed from a &#x201C;Three Birds with One Stone&#x201D; in Situ
 Reaction Process
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2272
_journal_paper_doi               10.1021/cg901605j
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C24 H18 Cd4 N2 O15'
_chemical_formula_weight         1024.00
_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                87.44(3)
_cell_angle_beta                 72.45(3)
_cell_angle_gamma                70.11(3)
_cell_formula_units_Z            2
_cell_length_a                   10.820(2)
_cell_length_b                   11.416(2)
_cell_length_c                   12.432(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.10
_cell_volume                     1373.9(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.221
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                4329
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901605j_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1374.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502713