#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/21/8102192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102192
loop_
_publ_author_name
'Hu, Xiao-Jun'
'Zhang, Pin'
'Li, Yong'
'Yang, Hai-Jun'
'Wang, Ru-Ji'
_publ_section_title
;
Crystal structure of 5,17-dibromo-25,26,27,28-tetramethoxycalix[4]
arene, C₃₂H₃₀Br₂O₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_page_last               406
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'C32 H30 Br2 O4'
_chemical_formula_weight         638.38
_chemical_name_systematic
; 
5,17-dibromo-25,26,27,28-tetramethoxycalix[4]arene
;
_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'
_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                 106.197(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9369(18)
_cell_length_b                   12.3316(13)
_cell_length_c                   20.268(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.08
_cell_volume                     2865.1(6)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.3300
_exptl_absorpt_correction_T_min  0.2968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'North, et al., 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3089
_reflns_number_total             5050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2117.cff
_cod_data_source_block           liy-7
_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 
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.79623(6) 1.11916(4) 1.00928(3) 0.0860(2) Uani 1 4 e d . . .
Br2 Br 0.41977(5) 0.20822(5) 0.87453(3) 0.0836(2) Uani 1 4 e d . . .
O1 O 0.6047(3) 0.6732(2) 0.92624(15) 0.0541(8) Uani 1 4 e d . . .
O2 O 0.7658(3) 0.4816(2) 0.93697(16) 0.0592(8) Uani 1 4 e d . . .
O3 O 0.5982(3) 0.5560(3) 0.72189(18) 0.0670(9) Uani 1 4 e d . . .
O4 O 0.3544(3) 0.6373(3) 0.84277(16) 0.0633(9) Uani 1 4 e d . . .
C1 C 0.8455(4) 0.6906(4) 0.9931(2) 0.0608(13) Uani 1 4 e d . . .
H1A H 0.9206 0.7113 1.0235 0.073 Uiso 1 4 e calc R . .
H1B H 0.8139 0.6332 1.0153 0.073 Uiso 1 4 e calc R . .
C2 C 0.7645(4) 0.7869(4) 0.9819(2) 0.0533(12) Uani 1 4 e d . . .
C3 C 0.6463(4) 0.7746(3) 0.9488(2) 0.0497(11) Uani 1 4 e d . . .
C4 C 0.5705(4) 0.8627(3) 0.9344(2) 0.0517(12) Uani 1 4 e d . . .
C5 C 0.6167(4) 0.9660(4) 0.9540(2) 0.0574(13) Uani 1 4 e d . . .
H5A H 0.5684 1.0266 0.9456 0.069 Uiso 1 4 e calc R . .
C6 C 0.7322(4) 0.9769(4) 0.9853(2) 0.0583(13) Uani 1 4 e d . . .
C7 C 0.8071(4) 0.8910(4) 0.9993(2) 0.0579(13) Uani 1 4 e d . . .
H7A H 0.8860 0.9021 1.0204 0.069 Uiso 1 4 e calc R . .
C8 C 0.4430(4) 0.8471(4) 0.8961(2) 0.0584(13) Uani 1 4 e d . . .
H8A H 0.4100 0.7923 0.9195 0.070 Uiso 1 4 e calc R . .
H8B H 0.4016 0.9144 0.8972 0.070 Uiso 1 4 e calc R . .
C9 C 0.4243(4) 0.8133(4) 0.8223(2) 0.0506(12) Uani 1 4 e d . . .
C10 C 0.3871(4) 0.7088(4) 0.7989(2) 0.0510(12) Uani 1 4 e d . . .
C11 C 0.3843(4) 0.6739(4) 0.7336(3) 0.0526(12) Uani 1 4 e d . . .
C12 C 0.4101(4) 0.7487(4) 0.6893(3) 0.0630(14) Uani 1 4 e d . . .
H12A H 0.4066 0.7276 0.6447 0.076 Uiso 1 4 e calc R . .
C13 C 0.4407(4) 0.8539(4) 0.7094(3) 0.0648(14) Uani 1 4 e d . . .
H13A H 0.4546 0.9038 0.6782 0.078 Uiso 1 4 e calc R . .
C14 C 0.4507(4) 0.8844(4) 0.7763(3) 0.0601(13) Uani 1 4 e d . . .
H14A H 0.4756 0.9542 0.7907 0.072 Uiso 1 4 e calc R . .
C15 C 0.3551(4) 0.5574(4) 0.7114(2) 0.0596(13) Uani 1 4 e d . . .
H15A H 0.2774 0.5412 0.7147 0.072 Uiso 1 4 e calc R . .
H15B H 0.3537 0.5504 0.6635 0.072 Uiso 1 4 e calc R . .
C16 C 0.4388(4) 0.4742(4) 0.7527(2) 0.0514(12) Uani 1 4 e d . . .
C17 C 0.5577(4) 0.4766(4) 0.7569(2) 0.0548(12) Uani 1 4 e d . . .
C18 C 0.6367(4) 0.4041(4) 0.7976(2) 0.0544(12) Uani 1 4 e d . . .
C19 C 0.5942(4) 0.3253(4) 0.8327(2) 0.0584(13) Uani 1 4 e d . . .
H19A H 0.6453 0.2756 0.8600 0.070 Uiso 1 4 e calc R . .
C20 C 0.4763(4) 0.3198(4) 0.8276(2) 0.0557(12) Uani 1 4 e d . . .
C21 C 0.3992(4) 0.3935(4) 0.7883(2) 0.0585(13) Uani 1 4 e d . . .
H21A H 0.3203 0.3892 0.7857 0.070 Uiso 1 4 e calc R . .
C22 C 0.7656(4) 0.4109(4) 0.8041(3) 0.0636(14) Uani 1 4 e d . . .
H22A H 0.7770 0.4023 0.7588 0.076 Uiso 1 4 e calc R . .
H22B H 0.8046 0.3511 0.8323 0.076 Uiso 1 4 e calc R . .
C23 C 0.8225(4) 0.5157(4) 0.8350(3) 0.0527(12) Uani 1 4 e d . . .
C24 C 0.8185(4) 0.5491(4) 0.8997(2) 0.0505(11) Uani 1 4 e d . . .
C25 C 0.8625(4) 0.6486(3) 0.9274(2) 0.0470(11) Uani 1 4 e d . . .
C26 C 0.9162(4) 0.7128(4) 0.8896(3) 0.0641(14) Uani 1 4 e d . . .
H26A H 0.9472 0.7793 0.9073 0.077 Uiso 1 4 e calc R . .
C27 C 0.9252(4) 0.6809(4) 0.8261(3) 0.0679(15) Uani 1 4 e d . . .
H27A H 0.9644 0.7240 0.8022 0.081 Uiso 1 4 e calc R . .
C28 C 0.8756(4) 0.5846(4) 0.7985(3) 0.0630(14) Uani 1 4 e d . . .
H28A H 0.8776 0.5651 0.7545 0.076 Uiso 1 4 e calc R . .
C29 C 0.5638(5) 0.6087(4) 0.9730(3) 0.0748(15) Uani 1 4 e d . . .
H29A H 0.5405 0.5388 0.9531 0.112 Uiso 1 4 e calc R . .
H29B H 0.4984 0.6438 0.9827 0.112 Uiso 1 4 e calc R . .
H29C H 0.6252 0.6001 1.0149 0.112 Uiso 1 4 e calc R . .
C30 C 0.8459(5) 0.4132(4) 0.9839(3) 0.0842(18) Uani 1 4 e d . . .
H30A H 0.8044 0.3690 1.0082 0.126 Uiso 1 4 e calc R . .
H30B H 0.9021 0.4568 1.0160 0.126 Uiso 1 4 e calc R . .
H30C H 0.8851 0.3675 0.9590 0.126 Uiso 1 4 e calc R . .
C31 C 0.6056(5) 0.5251(5) 0.6550(3) 0.0950(19) Uani 1 4 e d . . .
H31A H 0.6219 0.5879 0.6313 0.142 Uiso 1 4 e calc R . .
H31B H 0.5328 0.4938 0.6294 0.142 Uiso 1 4 e calc R . .
H31C H 0.6670 0.4729 0.6596 0.142 Uiso 1 4 e calc R . .
C32 C 0.2327(5) 0.6418(5) 0.8375(3) 0.0872(18) Uani 1 4 e d . . .
H32A H 0.2132 0.5849 0.8647 0.131 Uiso 1 4 e calc R . .
H32B H 0.1886 0.6329 0.7904 0.131 Uiso 1 4 e calc R . .
H32C H 0.2145 0.7107 0.8540 0.131 Uiso 1 4 e calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C29 116.4(4) . . ?
C24 O2 C30 113.4(4) . . ?
C17 O3 C31 115.0(4) . . ?
C10 O4 C32 113.0(4) . . ?
C25 C1 C2 112.3(4) . . ?
C25 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C25 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 120.5(4) . . ?
O1 C3 C4 119.1(4) . . ?
O1 C3 C2 118.9(4) . . ?
C4 C3 C2 121.9(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C8 120.6(4) . . ?
C5 C4 C8 121.4(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 122.9(4) . . ?
C5 C6 Br1 119.4(4) . . ?
C7 C6 Br1 117.7(4) . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
C9 C8 C4 113.2(4) . . ?
C9 C8 H8A 108.9 . . ?
C4 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 117.8(5) . . ?
C14 C9 C8 119.7(4) . . ?
C10 C9 C8 122.4(4) . . ?
O4 C10 C11 118.7(4) . . ?
O4 C10 C9 119.2(4) . . ?
C11 C10 C9 122.1(4) . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 C15 121.0(5) . . ?
C10 C11 C15 121.4(4) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C9 C14 C13 121.2(5) . . ?
C9 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C11 114.6(4) . . ?
C16 C15 H15A 108.6 . . ?
C11 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C11 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 118.1(4) . . ?
C21 C16 C15 120.5(4) . . ?
C17 C16 C15 121.5(4) . . ?
O3 C17 C18 119.1(4) . . ?
O3 C17 C16 118.8(4) . . ?
C18 C17 C16 122.1(5) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C22 120.4(4) . . ?
C17 C18 C22 121.5(5) . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 Br2 119.6(4) . . ?
C19 C20 Br2 119.6(4) . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C18 C22 C23 114.4(4) . . ?
C18 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C18 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 117.6(4) . . ?
C24 C23 C22 120.9(4) . . ?
C28 C23 C22 121.4(5) . . ?
O2 C24 C23 118.5(4) . . ?
O2 C24 C25 119.1(4) . . ?
C23 C24 C25 122.3(4) . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C1 119.8(4) . . ?
C24 C25 C1 122.4(4) . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C23 121.4(5) . . ?
C27 C28 H28A 119.3 . . ?
C23 C28 H28A 119.3 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.922(4) . ?
Br2 C20 1.899(5) . ?
O1 C3 1.376(5) . ?
O1 C29 1.424(5) . ?
O2 C24 1.387(5) . ?
O2 C30 1.422(5) . ?
O3 C17 1.374(5) . ?
O3 C31 1.434(6) . ?
O4 C10 1.384(5) . ?
O4 C32 1.428(6) . ?
C1 C25 1.494(6) . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.389(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.401(6) . ?
C4 C8 1.515(6) . ?
C5 C6 1.354(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.363(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.507(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.379(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.380(6) . ?
C11 C15 1.517(6) . ?
C12 C13 1.378(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.512(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.387(6) . ?
C16 C17 1.398(6) . ?
C17 C18 1.391(6) . ?
C18 C19 1.382(6) . ?
C18 C22 1.509(6) . ?
C19 C20 1.384(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.378(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.512(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.388(6) . ?
C23 C28 1.389(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.379(6) . ?
C26 C27 1.377(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.374(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9506101
