Bis(perchlorato-κ<i>O</i>)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-κ<i>N</i>)piperazine]cadmium(II)
Farnum, Gregory A.; LaDuca, Robert L.; Acta Crystallographica Section E 65 (2009) m274–; doi:10.1107/S1600536809004437

data_2221134
_publ_section_title
Bis(perchlorato-\k<i>O</i>)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-\k<i>N</i>)piperazine]cadmium(II)
_journal_coeditor_code           LH2771
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_paper_doi               10.1107/S1600536809004437
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (Cl O4)2 (C15 H18 N4)4]'
_chemical_formula_moiety         'C60 H72 Cd Cl2 N16 O8'
_chemical_formula_sum            'C60 H72 Cd Cl2 N16 O8'
_chemical_formula_weight         1328.64
_chemical_name_systematic
;
Bis(perchlorato-\k<i>O</i>)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-
\k<i>N</i>)piperazine]cadmium(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.958(4)
_cell_length_b                   9.1736(11)
_cell_length_c                   24.153(3)
_cell_measurement_reflns_used    34115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.46
_cell_volume                     6196.2(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.414
_refine_ls_abs_structure_details 'Flack (1983), with 6755 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.041(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13967
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                11273
_reflns_number_total             13967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2771.cif
_cod_data_source_block           I
_cod_original_cell_volume        6196.4(13)
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2221134
_cod_database_fobs_code          2221134