Molecular Scaffolding of Prussian Blue Analogues Using a Phenanthroline-Extended Triptycene Ligand
Roy, Xavier; Chong, Jonathan H.; Patrick, Brian O.; MacLachlan, Mark J.; Crystal Growth & Design 11 (2011) 4551–; doi:10.1021/cg200788f

data_4501150
_publ_section_title
;
 Molecular Scaffolding of Prussian Blue Analogues Using a
 Phenanthroline-Extended Triptycene Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4551
_journal_paper_doi               10.1021/cg200788f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C128 H72 Cl4 Cu4 N16 O'
_chemical_formula_weight         2245.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   88.779(12)
_cell_length_b                   8.2340(11)
_cell_length_c                   27.418(4)
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      6.06
_cell_volume                     19559(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 APEX II CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       94
_diffrn_reflns_limit_h_min       -94
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63492
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         6.01
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     2013
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+77.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                8432
_reflns_number_total             12459
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg200788f_si_002.cif
_cod_data_source_block           compound_8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501150