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_4509398
_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            'C51 H61 Cd3.5 Cl N9 O20'
_chemical_formula_weight         1548.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0398(14)
_cell_length_b                   23.199(3)
_cell_length_c                   21.517(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5998.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13832
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+6.2062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                12454
_reflns_number_total             13832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801396ksup1.cif
_cod_data_source_block           p21n
_cod_original_cell_volume        5998.9(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C51 H61 Cd3.50 Cl N9 O20'
_cod_database_code               4509398