Planar Chirality and Helical Polymers: Ferrocenyl-Substituted Amidinium‒Carboxylate Salts
Coles, Martyn P.; Stokes, Francesca A.; Kingsbury, Benjamin F. K.; Day, Benjamin M.; Hitchcock, Peter B.; Crystal Growth & Design 11 (2011) 3206–; doi:10.1021/cg200451c

data_4500889
_publ_section_title
;
 Planar Chirality and Helical Polymers: Ferrocenyl-Substituted
 Amidinium--Carboxylate Salts
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3206
_journal_paper_doi               10.1021/cg200451c
_journal_volume                  11
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H33 Fe N2, C10 H11 O2'
_chemical_formula_sum            'C33 H44 Fe N2 O2'
_chemical_formula_weight         556.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-01-18T17:26:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.170(0)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8115(8)
_cell_length_b                   10.2500(3)
_cell_length_c                   24.8877(9)
_cell_measurement_reflns_used    12853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     6012.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.29594E-2
_diffrn_orient_matrix_UB_12      -0.34591E-2
_diffrn_orient_matrix_UB_13      0.404598E-1
_diffrn_orient_matrix_UB_21      -0.423063E-1
_diffrn_orient_matrix_UB_22      0.25817E-2
_diffrn_orient_matrix_UB_23      -0.29132E-2
_diffrn_orient_matrix_UB_31      -0.12256E-2
_diffrn_orient_matrix_UB_32      -0.974654E-1
_diffrn_orient_matrix_UB_33      -0.15131E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13424
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+8.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3457
_reflns_number_total             4130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200451c_si_002.cif
_cod_data_source_block           (4)-jan1406
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4500889