Oxoanion and cation effects on the structural morphology of coordination polymers incorporating a kinked organodiimine tethering ligand
Krishnan, Subhashree Mallika; Patel, Niral M.; Knapp, Warren R.; Supkowski, Ronald M.; LaDuca, Robert L.; CrystEngComm 9 (2007) 503–; doi:10.1039/b701102d

data_7202733
_publ_section_title
;
 Oxoanion and cation effects on the structural morphology of
 coordination polymers incorporating a kinked organodiimine tethering
 ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              503
_journal_paper_doi               10.1039/b701102d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C40 H42 Cd Cl2 N12 O12'
_chemical_formula_weight         1066.16
_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                87.483(3)
_cell_angle_beta                 86.253(3)
_cell_angle_gamma                89.096(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5491(16)
_cell_length_b                   14.136(2)
_cell_length_c                   16.082(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2390.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29848
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11452
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+2.2915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                5721
_reflns_number_total             11452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701102d.txt
_cod_data_source_block           tri
_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_cell_volume        2390.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202733