Nonpenetrating Architectures of Cd(II) Complexes Constructed by Bispyridyl-Substituted Diphthalic Diimide Ligands of Varied Geometry
Lü, Xing-Qiang; Jiang, Ji-Jun; Zhang, Li; Chen, Chun-Long; Su, Cheng-Yong; Kang, Bei-Sheng; Crystal Growth & Design 5 (2005) 419–; doi:10.1021/cg049693b

data_4504964
_publ_section_title
;
 Nonpenetrating Architectures of Cd(II) Complexes Constructed by
 Bispyridyl-Substituted Diphthalic Diimide Ligands of Varied Geometry
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              419
_journal_paper_doi               10.1021/cg049693b
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C60 H48 Cd N10 O18'
_chemical_formula_weight         1309.48
_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                74.520(6)
_cell_angle_beta                 83.059(6)
_cell_angle_gamma                84.896(6)
_cell_formula_units_Z            1
_cell_length_a                   9.491(4)
_cell_length_b                   10.759(4)
_cell_length_c                   15.026(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1465.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0278
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12392
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          3.200
_refine_ls_shift/su_mean         0.136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.5581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                5037
_reflns_number_total             6273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049693bsi20040906_041736.cif
_cod_data_source_block           2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1465.2(10)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4504964