2,7,12-Tris(2-bromoethoxy)-3,8,13-trimethoxy-10,15-dihydro-5<i>H</i>-tribenzo[<i>a,d,g</i>]cyclononaene
Wang, Song-Qing; Zeng, Guo; Zheng, Xiu-Fang; Zhao, Kang; Acta Crystallographica Section E 59 (2003) o1862–o1863; doi:10.1107/S1600536803024619

data_2203003
_publ_section_title
2,7,12-Tris(2-bromoethoxy)-3,8,13-trimethoxy-10,15-dihydro-5<i>H</i>-tribenzo[<i>a,d,g</i>]cyclononaene
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1862
_journal_page_last               o1863
_journal_paper_doi               10.1107/S1600536803024619
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H33 Br3 O6'
_chemical_formula_moiety         'C30 H33 Br3 O6'
_chemical_formula_sum            'C30 H33 Br3 O6'
_chemical_formula_weight         729.29
_chemical_melting_point          .42E-305
_chemical_name_systematic
;
2,7,12-Tris(2-bromoethoxy)-3,8,13-trimethoxy-10,15-dihydro-5H-
tribenzo[a,d,g]cyclononaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.507(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.585(3)
_cell_length_b                   8.3893(19)
_cell_length_c                   24.881(6)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      3.06
_cell_volume                     3010.9(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18616
_diffrn_reflns_reduction_process 'SAINT (Bruker, 1997)'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.060
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc  w= 1/[\s^2^(Fo^2^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3693
_reflns_number_total             6129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6126.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3010.8(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203003
_cod_database_fobs_code          2203003