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_7117442
_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         'C25 H20 Cu N2 O5'
_chemical_formula_sum            'C25 H20 Cu N2 O5'
_chemical_formula_weight         491.97
_chemical_name_common            LLM-1-131B
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_update_record
;
2015-04-24 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.921(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.7412(11)
_cell_length_b                   11.1140(5)
_cell_length_c                   15.0069(6)
_cell_measurement_reflns_used    7982
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      72.2926
_cell_measurement_theta_min      3.2697
_cell_volume                     4509.7(3)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.10-1 (Bruker-AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc.)'
_computing_molecular_graphics
;
Jmol: an open--source Java viewer for chemical structures in 3D.
http://www.jmol.org/
;
_computing_publication_material  'APEX2 v2012.12 (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4492
_diffrn_reflns_theta_full        72.28
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS '
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2012). TWINABS v2012/1. Bruker AXS Inc. Madison, WI 53711,
USA.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0633P)^2^+5.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                4249
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03515e2.cif
_cod_data_source_block           LLM-1-131B
_cod_database_code               7117442
_shelx_res_checksum              43034
_shelx_hkl_checksum              53541