1D + 1D →1D Polyrotaxane, 2D + 2D →3D Interpenetrated, and 3D Self-Penetrated Divalent Metal Terephthalate Bis(pyridylformyl)piperazine Coordination Polymers
Curtis Y. Wang; Zachary M. Wilseck; Robert L. LaDuca; Inorganic Chemistry 50 (2011) 8997–9003; doi:10.1021/ic201196g

data_4326247
_publ_section_title
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 1D + 1D \\rightarrow 1D Polyrotaxane, 2D + 2D \\rightarrow 3D
 Interpenetrated, and 3D Self-Penetrated Divalent Metal Terephthalate
 Bis(pyridylformyl)piperazine Coordination Polymers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8997
_journal_page_last               9003
_journal_paper_doi               10.1021/ic201196g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H30 Co N4 O12'
_chemical_formula_weight         625.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-10-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.161(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.120(3)
_cell_length_b                   12.006(3)
_cell_length_c                   11.406(3)
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.66
_cell_volume                     1329.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0450P)^2^+2.0693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1878
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201196g_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1329.9(6)
_cod_database_code               4326247