Homochiral Coordination Polymer with Infinite Double-Stranded Helices
Lei Han; Henry Valle; Xianhui Bu; Inorganic Chemistry 46 (2007) 1511–1513; doi:10.1021/ic062015p

data_4307516
_publ_section_title
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Homochiral Coordination Polymer with Infinite Double-Stranded Helices
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1511
_journal_page_last               1513
_journal_paper_doi               10.1021/ic062015p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C52 H56 I8 N8 Zn4'
_chemical_formula_sum            'C52 H56 I8 N8 Zn4'
_chemical_formula_weight         2069.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   18.0875(8)
_cell_length_b                   18.3897(8)
_cell_length_c                   19.7700(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6576.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36055
_diffrn_reflns_theta_full        21.75
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  0.4525
_exptl_absorpt_correction_T_min  0.4207
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+9.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                5334
_reflns_number_total             7798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062015psi20061020_015702.cif
_cod_data_source_block           a
_cod_database_code               4307516