Self-assembly of heteroleptic [2 x 2] and [2 x 3] nanogrids.
Schmittel, Michael; Kalsani, Venkateshwarlu; Fenske, Dieter; Wiegrefe, Andreas; Chemical communications (Cambridge, England)  (2004) 490–491; doi:10.1039/b312807e

data_7102494
_publ_section_title
;
 Self-assembly of heteroleptic [2 x 2] and [2 x 3] nanogrids.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              490
_journal_page_last               491
_journal_paper_doi               10.1039/b312807e
_journal_year                    2004
_chemical_formula_sum            'C96 H76 Br2 Cu2 F12 N8 P2'
_chemical_formula_weight         1918.49
_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                84.70(3)
_cell_angle_beta                 80.32(3)
_cell_angle_gamma                88.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.446(2)
_cell_length_b                   14.079(3)
_cell_length_c                   16.801(3)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2425.2(8)
_computing_cell_refinement       'STOE IPDS-software'
_computing_data_collection       'STOE IPDS-software'
_computing_data_reduction        'STOE IPDS-software'
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.643
_diffrn_measured_fraction_theta_max 0.643
_diffrn_measurement_device_type  'IPDS2 STOE'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19228
_diffrn_reflns_theta_full        31.75
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.777
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.614
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.614
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          2.419
_refine_ls_shift/su_mean         0.140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3341
_refine_ls_wR_factor_ref         0.3407
_reflns_number_gt                8577
_reflns_number_total             10608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312807e.txt
_cod_data_source_block           kals4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102494