Self-assembly of a heteroleptic one-dimensional chain comprising different dinuclear meso-helicates in the solid-state
Jasmine M. Cross; Rebecca V. Fennessy; Lindsay P. Harding; Craig R. Rice; Michaele J. Hardie; Christopher Slater; Chem.Commun. 49 (2013) 11290–; doi:10.1039/c3cc46722h

data_7110070
_publ_section_title
;
 Self-assembly of a heteroleptic one-dimensional chain comprising
 different dinuclear meso-helicates in the solid-state
;
_journal_name_full               Chem.Commun.
_journal_page_first              11290
_journal_paper_doi               10.1039/c3cc46722h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C90 H63 Cd2 N14 S4, 5(Cl O4), 0.86(C H3 N O2), 4(C H2 Cl2), H2O '
_chemical_formula_sum            'C94.86 H75.57 Cd2 Cl13 F0 N14.86 O22.71 S4'
_chemical_formula_weight         2600.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.0080(10)
_cell_angle_beta                 92.1730(10)
_cell_angle_gamma                107.4850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8209(7)
_cell_length_b                   18.3351(9)
_cell_length_c                   21.5994(10)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.34
_cell_volume                     5188.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118786
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.7136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2622.8
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         31560
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+6.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                20025
_reflns_number_total             31560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46722h.txt
_cod_data_source_block           mo_chris_nh2cdbf4_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7110070