A chiral coordination polymer containing copper(i) iodide layer composed of intersecting [CuI]n helices
Peng, Rong; Wu, Tao; Li, Dan; CrystEngComm 7 (2005) 595–; doi:10.1039/b511708a

data_7216066
_publ_section_title
;
 A chiral coordination polymer containing copper(i) iodide layer composed
 of intersecting [CuI]n helices
;
_journal_issue                   97
_journal_name_full               CrystEngComm
_journal_page_first              595
_journal_paper_doi               10.1039/b511708a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         {[Cu6(C16H14N4S2)3I5]BF4H2O}n
_chemical_formula_sum            'C48 H44 B Cu6 F4 I5 N12 O S6'
_chemical_formula_weight         2099.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.5662(7)
_cell_length_b                   13.5662(7)
_cell_length_c                   20.1867(11)
_cell_measurement_reflns_used    17484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     3217.5(3)
_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     0.70173
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3830
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0607P)^2^+1.1277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3581
_reflns_number_total             3830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511708a.txt
_cod_data_source_block           Complex_1
_cod_original_cell_volume        3217.5(2)
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7216066