A supramolecular approach for designing emissive solid-state carbazole arrays.
Lifshits, Liubov M.; Noll, Bruce C.; Klosterman, Jeremy K.; Chemical communications (Cambridge, England) 51 (2015) 11603–11606; doi:10.1039/c5cc03515e

data_7117441
_publ_section_title
;
 A supramolecular approach for designing emissive solid-state carbazole
 arrays.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11603
_journal_page_last               11606
_journal_paper_doi               10.1039/c5cc03515e
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C45 H35 Co2 N3 O11, 0.663(C H4 O), 0.337(C3 H7 N O)'
_chemical_formula_sum            'C46.67 H42 Co2 N3.34 O12'
_chemical_formula_weight         959.48
_chemical_name_common            llm2082b
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.505(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1480(6)
_cell_length_b                   14.9006(8)
_cell_length_c                   28.1544(16)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.9377
_cell_measurement_theta_min      3.1423
_cell_volume                     4253.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker Instrument Service v3.0.28 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_publication_material  'APEX2 v2015.1-rc1 (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS v2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48714
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    6.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS v2014/5. Bruker AXS Inc. Madison, WI 53711,
USA.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+4.6776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                6826
_reflns_number_total             7955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03515e2.cif
_cod_data_source_block           llm2082b
_cod_database_code               7117441
_shelx_res_checksum              5419
_shelx_hkl_checksum              32557