Crystal structure of 1,4-dibutoxy-2,5-diethynylbenzene, C18H22O2
Shu-Hua He; Shi-Xu Yi; Jian Men; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 371–; doi:

data_8103155
_publ_section_title
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 Crystal structure of 1,4-dibutoxy-2,5-diethynylbenzene, C18H22O2
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              371
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         '2(C9 H11 O)'
_chemical_formula_sum            'C18 H22 O2'
_chemical_formula_weight         270.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.011(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4576(5)
_cell_length_b                   17.5319(7)
_cell_length_c                   6.4822(4)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.1704
_cell_measurement_theta_min      3.1078
_cell_volume                     801.29(8)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
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OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega   63.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-       20.1736   38.0000   60.0000 29

2 omega  -10.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-       20.1736   77.0000  -90.0000 89

3 omega    5.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-       20.1736   77.0000  -60.0000 25

4 omega   59.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-       20.1736   77.0000  -60.0000 28

5 omega   -4.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-       20.1736   38.0000   60.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0667876
_diffrn_orient_matrix_UB_12      -0.0016827
_diffrn_orient_matrix_UB_13      -0.1067541
_diffrn_orient_matrix_UB_21      0.075209
_diffrn_orient_matrix_UB_22      -0.0014211
_diffrn_orient_matrix_UB_23      -0.0443914
_diffrn_orient_matrix_UB_31      0.0001235
_diffrn_orient_matrix_UB_32      -0.0403889
_diffrn_orient_matrix_UB_33      0.0060172
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3542
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1155
_reflns_number_total             1639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3420.cff
_cod_data_source_block           20100907_S1_YSX
_cod_depositor_comments
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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 
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_cod_original_cell_volume        801.30(7)
_cod_database_code               8103155