Structural Diversity in Luminescent Three-Dimensional Cadmium Aliphatic Dicarboxylate Coordination Polymers Incorporating 4,4′-Dipyridylamine: Interpenetrated, Non-Interpenetrated, and Self-Penetrated Networks
Shyu, Eric; Supkowski, Ronald M.; LaDuca, Robert L.; Crystal Growth & Design 9 (2009) 2481–; doi:10.1021/cg801396k

data_4509400
_publ_section_title
;
 Structural Diversity in Luminescent Three-Dimensional Cadmium Aliphatic
 Dicarboxylate Coordination Polymers Incorporating
 4,4&#x2032;-Dipyridylamine: Interpenetrated, Non-Interpenetrated, and
 Self-Penetrated Networks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2481
_journal_paper_doi               10.1021/cg801396k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H54 Cd2 N6 O12'
_chemical_formula_weight         987.67
_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                90.444(2)
_cell_angle_beta                 95.115(2)
_cell_angle_gamma                93.133(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2938(16)
_cell_length_b                   10.5884(16)
_cell_length_c                   18.556(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2011.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0268P)^2^+1.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                7494
_reflns_number_total             8956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801396ksup3.cif
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509400