#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:41:45 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143383 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220641.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_7220641
loop_
_publ_author_name
'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.'
_publ_section_title
;
 Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene
;
_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            1beta
_chemical_name_systematic        1,2-bis(9-anthryl)acetylene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8185(10)
_cell_length_b                   14.0656(11)
_cell_length_c                   11.5956(9)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      27.0227
_cell_measurement_theta_min      2.2446
_cell_volume                     1936.6(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0181
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8566
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0485
_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/[σ²(Fo²)+(0.0941P)²+0.2717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                1636
_reflns_number_total             2147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00745c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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.
;
_cod_database_code               7220641
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.33263(9) 0.36107(8) 0.64260(10) 0.0310(3) Uani d . . 1
C C2 0.28284(9) 0.43374(9) 0.55494(10) 0.0332(3) Uani d . . 1
C C3 0.34715(11) 0.50577(9) 0.52597(11) 0.0409(3) Uani d . . 1
H H3 0.4252 0.5051 0.5646 0.049 Uiso calc U R 1
C C4 0.29590(13) 0.57574(11) 0.44239(13) 0.0513(4) Uani d . . 1
H H4 0.3393 0.6219 0.4241 0.062 Uiso calc U R 1
C C5 0.17662(14) 0.57868(12) 0.38304(13) 0.0576(4) Uani d . . 1
H H5 0.1423 0.6275 0.3277 0.069 Uiso calc U R 1
C C6 0.11289(12) 0.51058(11) 0.40689(12) 0.0504(4) Uani d . . 1
H H6 0.035 0.5132 0.367 0.06 Uiso calc U R 1
C C7 0.16232(10) 0.43498(9) 0.49170(11) 0.0384(3) Uani d . . 1
C C8 0.09799(10) 0.36361(10) 0.51610(11) 0.0416(3) Uani d . . 1
H H8 0.0201 0.3656 0.476 0.05 Uiso calc U R 1
C C9 0.14645(10) 0.28944(9) 0.59840(11) 0.0378(3) Uani d . . 1
C C10 0.08112(11) 0.21557(11) 0.62361(13) 0.0499(4) Uani d . . 1
H H10 0.0032 0.2162 0.5833 0.06 Uiso calc U R 1
C C11 0.13066(13) 0.14504(11) 0.70485(14) 0.0555(4) Uani d . . 1
H H11 0.0866 0.0979 0.7201 0.067 Uiso calc U R 1
C C12 0.24891(13) 0.14225(11) 0.76680(13) 0.0507(4) Uani d . . 1
H H12 0.2822 0.0929 0.8218 0.061 Uiso calc U R 1
C C13 0.31445(11) 0.21114(9) 0.74657(11) 0.0415(3) Uani d . . 1
H H13 0.3922 0.2083 0.7883 0.05 Uiso calc U R 1
C C14 0.26642(9) 0.28732(8) 0.66292(10) 0.0330(3) Uani d . . 1
C C15 0.45140(9) 0.36287(8) 0.71589(10) 0.0331(3) Uani d . . 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
C2 C1 C14 . 120.89(10)
C2 C1 C15 . 120.22(10)
C14 C1 C15 . 118.85(10)
C1 C2 C3 . 122.66(10)
C1 C2 C7 . 118.86(11)
C3 C2 C7 . 118.48(11)
C4 C3 C2 . 120.96(12)
C4 C3 H3 . 119.5
C2 C3 H3 . 119.5
C3 C4 C5 . 120.49(14)
C3 C4 H4 . 119.8
C5 C4 H4 . 119.8
C6 C5 C4 . 120.17(13)
C6 C5 H5 . 119.9
C4 C5 H5 . 119.9
C5 C6 C7 . 121.57(12)
C5 C6 H6 . 119.2
C7 C6 H6 . 119.2
C8 C7 C6 . 122.30(11)
C8 C7 C2 . 119.43(11)
C6 C7 C2 . 118.27(12)
C9 C8 C7 . 122.24(10)
C9 C8 H8 . 118.9
C7 C8 H8 . 118.9
C8 C9 C10 . 122.65(11)
C8 C9 C14 . 119.13(11)
C10 C9 C14 . 118.21(12)
C11 C10 C9 . 121.20(12)
C11 C10 H10 . 119.4
C9 C10 H10 . 119.4
C10 C11 C12 . 120.50(13)
C10 C11 H11 . 119.7
C12 C11 H11 . 119.7
C13 C12 C11 . 120.47(14)
C13 C12 H12 . 119.8
C11 C12 H12 . 119.8
C12 C13 C14 . 121.22(12)
C12 C13 H13 . 119.4
C14 C13 H13 . 119.4
C1 C14 C13 . 122.26(10)
C1 C14 C9 . 119.35(11)
C13 C14 C9 . 118.39(11)
C15 C15 C1 2_656 175.39(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.4129(16)
C1 C14 . 1.4152(16)
C1 C15 . 1.4373(14)
C2 C3 . 1.4239(18)
C2 C7 . 1.4391(16)
C3 C4 . 1.3638(19)
C3 H3 . 0.93
C4 C5 . 1.421(2)
C4 H4 . 0.93
C5 C6 . 1.353(2)
C5 H5 . 0.93
C6 C7 . 1.4247(19)
C6 H6 . 0.93
C7 C8 . 1.3941(19)
C8 C9 . 1.3922(19)
C8 H8 . 0.93
C9 C10 . 1.4320(18)
C9 C14 . 1.4348(16)
C10 C11 . 1.351(2)
C10 H10 . 0.93
C11 C12 . 1.412(2)
C11 H11 . 0.93
C12 C13 . 1.3595(19)
C12 H12 . 0.93
C13 C14 . 1.4205(17)
C13 H13 . 0.93
C15 C15 2_656 1.198(2)
