Cadmium bis(4-pyridylformyl)piperazine coordination polymers: layered nets and a novel 3,5-connected binodal lattice
Lucas, Jacqueline S.; Pochodylo, Amy L.; LaDuca, Robert L.; CrystEngComm 12 (2010) 3310–; doi:10.1039/c0ce00117a

data_7238324
_publ_section_title
;
 Cadmium bis(4-pyridylformyl)piperazine coordination polymers: layered
 nets and a novel 3,5-connected binodal lattice
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3310
_journal_paper_doi               10.1039/c0ce00117a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C16 H20 Cd N4 O8 S'
_chemical_formula_weight         540.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2010-03-02 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6972(8)
_cell_length_b                   10.6293(5)
_cell_length_c                   10.8051(5)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.27
_cell_volume                     1917.62(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6300
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0552P)^2^+0.0107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                3079
_reflns_number_total             3453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00117a.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238324