A series of aryl-/alkyl-substituted melems
Schwarzer, Anke; Kroke, Edwin; New Journal of Chemistry 35 (2011) 953–; doi:10.1039/c0nj00989j

data_7052624
_publ_section_title
;
 A series of aryl-/alkyl-substituted melems
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              953
_journal_paper_doi               10.1039/c0nj00989j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C42 H30 N10, 3(C H3 N O2)'
_chemical_formula_sum            'C45 H39 N13 O6'
_chemical_formula_weight         857.89
_chemical_name_common            Hexaphenylmelem
_chemical_name_systematic
;
Hexaphenylmelem
;
_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                111.035(7)
_cell_angle_beta                 95.130(8)
_cell_angle_gamma                95.873(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3533(12)
_cell_length_b                   15.991(2)
_cell_length_c                   17.814(3)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.34
_cell_volume                     2188.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.2451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19832
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2634
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+0.4764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                2425
_reflns_number_total             7568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00989j.txt
_cod_data_source_block           ansc125_0m
_cod_original_cell_volume        2188.9(6)
_cod_database_code               7052624