Two highly-connected, chiral, porous coordination polymers featuring novel heptanuclear metal carboxylate clusters.
Hou, Lei; Zhang, Jie-Peng; Chen, Xiao-Ming; Ng, Seik Weng; Chemical communications (Cambridge, England)  (2008) 4019–4021; doi:10.1039/b809069f

data_7103335
_publ_section_title
;
 Two highly-connected, chiral, porous coordination polymers featuring
 novel heptanuclear metal carboxylate clusters.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4019
_journal_page_last               4021
_journal_paper_doi               10.1039/b809069f
_journal_year                    2008
_chemical_formula_sum            'C81 H49 K0.5 O20.5 Zn4.75'
_chemical_formula_weight         1680.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.441(2)
_cell_length_b                   32.441(2)
_cell_length_c                   47.814(3)
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      2.16
_cell_volume                     50320(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            79454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         22182
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                11153
_reflns_number_total             22182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809069f.txt
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      I4(1)22
_cod_original_formula_sum        'C81 H49 K0.50 O20.50 Zn4.75'
_cod_database_code               7103335