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_4501151
_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            'C69.5 H49 Cu2.5 N9.5 O1.5'
_chemical_formula_weight         1246.04
_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                 96.227(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5766(14)
_cell_length_b                   27.390(3)
_cell_length_c                   13.5697(12)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      65.01
_cell_measurement_theta_min      3.23
_cell_volume                     5755.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            66051
_diffrn_reflns_theta_full        65.53
_diffrn_reflns_theta_max         65.53
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     1246
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+16.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                8443
_reflns_number_total             9634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200788f_si_002.cif
_cod_data_source_block           compound_9
_cod_original_cell_volume        5755.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C69.50 H49 Cu2.50 N9.50 O1.50'
_cod_database_code               4501151