Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene
Goldstein, Rebecca I.; Guo, Rui; Hughes, Conor; Maurer, Daniel P.; Newhouse, Timothy R.; Sisto, Thomas J.; Conry, Rebecca R.; Price, Sarah L.; Thamattoor, Dasan M.; CrystEngComm 17 (2015) 4877–; doi:10.1039/C5CE00745C

data_7220642
_publ_section_title
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 Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene
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_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4877
_journal_paper_doi               10.1039/C5CE00745C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_iupac          'C30 H18'
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44
_chemical_melting_point          ?
_chemical_name_common            1aplha
_chemical_name_systematic        1,2-bis(9-anthryl)acetylene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
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2015-04-16 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 94.269(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.388(3)
_cell_length_b                   5.0693(11)
_cell_length_c                   15.112(3)
_cell_measurement_reflns_used    1134
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      25.1048
_cell_measurement_theta_min      2.7031
_cell_volume                     946.4(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                1217
_reflns_number_total             1907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00745c2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220641--7220642.cif.
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_cod_database_code               7220642
_shelx_res_checksum              33514