Crystal-Engineering Studies of Coordination Polymers and a Molecular-Looped Complex Containing Dipyridyl-Amide Ligands
Biing-Chiau Tzeng; Yung-Chi Huang; Bo-So Chen; Wan-Min Wu; Shih-Yang Lee; Gene-Hsiang Lee; Shie-Ming Peng; Inorganic Chemistry 46 (2007) 186–195; doi:10.1021/ic061528t

data_4307044
_publ_section_title
;
Crystal-Engineering Studies of Coordination Polymers and a Molecular-Looped
Complex Containing Dipyridyl-Amide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              186
_journal_page_last               195
_journal_paper_doi               10.1021/ic061528t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C21 H21 Cd N8 O9'
_chemical_formula_weight         641.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.827(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.929(3)
_cell_length_b                   11.975(3)
_cell_length_c                   19.959(5)
_cell_measurement_temperature    273(2)
_cell_volume                     2513.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29068
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.937
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+1.7973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3967
_reflns_number_total             6072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061528tsi20060812_104206.cif
_cod_data_source_block           p2c
_cod_database_code               4307044