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_7238323
_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            'C32 H38 Cd Cl2 N8 O17'
_chemical_formula_weight         990.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2010-03-23 # Formatted by publCIF
;
_cell_angle_alpha                76.8160(10)
_cell_angle_beta                 89.2920(10)
_cell_angle_gamma                79.6100(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5591(5)
_cell_length_b                   11.1614(8)
_cell_length_c                   13.0251(9)
_cell_measurement_reflns_used    15168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      1.61
_cell_volume                     1051.95(13)
_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 0.998
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.9244
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0628
_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^)+(0.1066P)^2^+1.9337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                3755
_reflns_number_total             3836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00117a.txt
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238323