Zinc Tricarballylate Coordination Polymers with a Threaded-Loop Self-Penetrated Layer and Triply Interpenetrated 3,4-Connected Binodal Network Structures: Topological Control through Anion Inclusion
Farnum, Gregory A.; LaDuca, Robert L.; Crystal Growth & Design 10 (2010) 1897–; doi:10.1021/cg100006a

data_4501479
_publ_section_title
;
 Zinc Tricarballylate Coordination Polymers with a Threaded-Loop
 Self-Penetrated Layer and Triply Interpenetrated 3,4-Connected Binodal
 Network Structures: Topological Control through Anion Inclusion
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1897
_journal_paper_doi               10.1021/cg100006a
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H82 Cl2 N12 O25 Zn3'
_chemical_formula_weight         1638.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2009-11-04 # Formatted by publCIF
;
_cell_angle_alpha                69.967(3)
_cell_angle_beta                 86.315(4)
_cell_angle_gamma                88.713(4)
_cell_formula_units_Z            1
_cell_length_a                   9.545(3)
_cell_length_b                   13.783(4)
_cell_length_c                   14.087(4)
_cell_measurement_reflns_used    25417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.54
_cell_volume                     1737.5(9)
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0800P)^2^+2.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5039
_reflns_number_total             6358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100006a_si_002.cif
_cod_data_source_block           p1bnew
_cod_original_cell_volume        1737.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501479