Crystal structure of 7,15,23,31-tetramethyl-3,11,19,27-tetraazopentacyclo[27.16.1611.27.4.411.27.3.35.9.313.17.321.25.1.15.9.113.17.121.25]triaconta-1(32),5,7,9(34),13,15,17(35),21,23,25(36),29(33),30-dodecaarene-33,34,35,36-tetraol, C44H56N4O4
Wei-Jie Gong; Jin Yang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 241–; doi:

data_8102638
_publ_section_title
;
 Crystal structure of
 7,15,23,31-tetramethyl-3,11,19,27-tetraazopentacyclo[27.16.1611.27.4.411.27.3.35.9.313.17.321.25.1.15.9.113.17.121.25]triaconta-1(32),5,7,9(34),13,15,17(35),21,23,25(36),29(33),30-dodecaarene-33,34,35,36-tetraol,
 C44H56N4O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C44 H56 N4 O4'
_chemical_formula_sum            'C44 H56 N4 O4'
_chemical_formula_weight         704.93
_chemical_melting_point          ?
_chemical_name_common
;
4^4^,15^4^,25^4^,30^4^-tetraoxy-1,7,12,18-tetra-aza--3,14,24,29-\
tetramethylbenzena-tetracyclo
;
_chemical_name_systematic
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4^4^,15^4^,25^4^,30^4^-tetraoxy-1,7,12,18-tetra-aza--3,14,24,29-\
tetramethylbenzena-tetracyclo
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.413(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2157(16)
_cell_length_b                   14.0445(9)
_cell_length_c                   13.0638(10)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.180
_cell_measurement_theta_min      4.3
_cell_volume                     3746.4(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [4]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [6]'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [4].
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                1623
_reflns_number_total             4471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2882.cff
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3746.4(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102638