Two- and Three-Dimensional Cadmium Coordination Polymers Based on N,N-(2-Pyridyl)-(4-pyridylmethyl)amine
Zhiyong Wang; Ren-Gen Xiong; Bruce M. Foxman; Scott R. Wilson; Wenbin Lin; Inorganic Chemistry 38 (1999) 1523–1528; doi:10.1021/ic981123b

data_4321878
_publ_section_title
;
 Two- and Three-Dimensional Cadmium Coordination Polymers Based on
 N,N-(2-Pyridyl)-(4-pyridylmethyl)amine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1523
_journal_page_last               1528
_journal_paper_doi               10.1021/ic981123b
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C11 H11 Cd0.50 Cl1 N3 O4 '
_chemical_formula_sum            'C11 H11 Cd0.5 Cl N3 O4'
_chemical_formula_weight         340.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             97-10-17
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 99.517(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   8.4931(6)
_cell_length_b                   17.264(1)
_cell_length_c                   17.699(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     2559.4(3)
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      294
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3586
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_meas      1.76(1)
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1365.36
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0844
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2498
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.004967
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0391
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_observed          2498
_reflns_number_total             3232
_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            ic981123b_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2559.47
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C11 H11 Cd0.50 Cl1 N3 O4 '
_cod_database_code               4321878