Self-assembly of a chloro-bridged helical coordination polymer achieved from a ferrocenyl-containing double-helicate
Chen-jie, Fang; Chun-ying, Duan; Dong, Guo; Cheng, He; Qing-jin, Meng; Zhe-ming, Wang; Chun-hua, Yan; Chemical Communications  (2001) 2540–; doi:10.1039/b108206j

data_7114834
_publ_section_title
;
 Self-assembly of a chloro-bridged helical coordination polymer achieved
 from a ferrocenyl-containing double-helicate
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2540
_journal_paper_doi               10.1039/b108206j
_journal_year                    2001
_chemical_formula_sum            'C48 H50 B3 Cl Cu2 F12 Fe2 N12 O'
_chemical_formula_weight         1345.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 115.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.443(5)
_cell_length_b                   24.577(5)
_cell_length_c                   21.329(4)
_cell_measurement_temperature    293(2)
_cell_volume                     11064(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26609
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0663P)^2^+40.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                7597
_reflns_number_total             14212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108206j.txt
_cod_data_source_block           global
_cod_original_cell_volume        11064(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114834