1,4-Diethynyl-2,5-dimethoxybenzene at <i>ca</i> 150 K
Bruce, Michael I; Head, Nicholas J.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 60 (2004) o60–o61; doi:10.1107/S0108270103027124

data_2013791
_publ_section_title
;
 1,4-Diethynyl-2,5-dimethoxybenzene at <i>ca</i> 150 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o60
_journal_page_last               o61
_journal_paper_doi               10.1107/S0108270103027124
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H10 O2'
_chemical_formula_moiety         'C12 H10 O2'
_chemical_formula_sum            'C12 H10 O2'
_chemical_formula_weight         186.21
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.710(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.1110(10)
_cell_length_b                   5.9921(7)
_cell_length_c                   9.4080(10)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      2.8
_cell_volume                     491.93(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .06
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        37.4
_diffrn_reflns_theta_max         37.4
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_T_max  .93
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .08
_refine_diff_density_max         .527
_refine_diff_density_min         -.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .054
_refine_ls_wR_factor_ref         .05
_reflns_number_gt                1957
_reflns_number_total             2574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013791
_cod_database_fobs_code          2013791