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_4307047
_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            'C58.5 H64.5 Cl2 N11.5 O14.5 Pd2'
_chemical_formula_weight         1444.42
_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                63.1720(7)
_cell_angle_beta                 85.0680(7)
_cell_angle_gamma                76.8756(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0358(1)
_cell_length_b                   17.9641(2)
_cell_length_c                   19.8571(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     3110.59(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14190
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+3.5557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                8903
_reflns_number_total             14190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061528tsi20060812_104250.cif
_cod_data_source_block           ic11712
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C58.50 H64.50 Cl2 N11.50 O14.50 Pd2'
_cod_database_code               4307047