1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole with an unknown solvent
Wrobel, Norma; Witulski, Bernhard; Schollmeyer, Dieter; Detert, Heiner; IUCrData 2 (2017) x170462–; doi:10.1107/S241431461700462X

data_1546694
_publ_section_title
;
 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole
 with an unknown solvent
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170462
_journal_paper_doi               10.1107/S241431461700462X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '2C36 H39 N3 O4, H2 O'
_chemical_formula_moiety         '2(C36 H39 N3 O4), H2 O'
_chemical_formula_sum            'C72 H80 N6 O9'
_chemical_formula_weight         1173.42
_chemical_name_systematic
1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.3932(5)
_cell_length_b                   26.3932(5)
_cell_length_c                   24.8270(5)
_cell_measurement_reflns_used    8684
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.05
_cell_measurement_theta_min      2.42
_cell_volume                     14977.5(5)
_computing_cell_refinement
;
SMART and SAINT (Bruker, 1997)
;
_computing_data_collection
;
SMART and SAINT (Bruker, 1997)
;
_computing_data_reduction
;
SMART and SAINT (Bruker, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.543
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             5634
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                2895
_reflns_number_total             7932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4046sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        14977.5(6)
_cod_database_code               1546694
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              60782
_shelx_res_checksum              31589
_shelx_fab_checksum              23953
_cod_database_fobs_code 1546694