#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:34:09 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154543 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513320.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_4513320
loop_
_publ_author_name
'Lusi, Matteo'
'Vitorica-Yrezabal, Inigo J.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Expanding the Scope of Molecular Mixed Crystals Enabled by Three
 Component Solid Solutions
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4098
_journal_paper_doi               10.1021/acs.cgd.5b00685
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C7 H5'
_chemical_formula_weight         89.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.478(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2689(6)
_cell_length_b                   5.9954(3)
_cell_length_c                   8.4104(6)
_cell_measurement_temperature    100(2)
_cell_volume                     456.33(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.875
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1850
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.337
_diffrn_reflns_theta_min         4.077
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.36
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             188
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0521
_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)+(0.0544P)²+0.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1012
_reflns_number_total             1202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_016.cif
_cod_data_source_block           H:\#15
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_database_code               4513320
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.45105(13) 0.2110(2) 0.53806(14) 0.0144(3) Uani 1 1 d . .
H1 H 0.4180 0.3538 0.5637 0.017 Uiso 1 1 calc R U
C2 C 0.58951(13) 0.1345(2) 0.62029(14) 0.0139(3) Uani 1 1 d . .
C3 C 0.68279(13) 0.2642(2) 0.74323(15) 0.0167(3) Uani 1 1 d . .
H3 H 0.6506 0.4069 0.7704 0.020 Uiso 1 1 calc R U
C4 C 0.81743(14) 0.1865(2) 0.82226(15) 0.0195(3) Uani 1 1 d . .
H4 H 0.8777 0.2747 0.9044 0.023 Uiso 1 1 calc R U
C5 C 0.36031(13) 0.0815(2) 0.41880(14) 0.0138(3) Uani 1 1 d . .
C6 C 0.21747(13) 0.1551(2) 0.33436(15) 0.0173(3) Uani 1 1 d . .
H6 H 0.1818 0.2963 0.3601 0.021 Uiso 1 1 calc R U
C7 C 0.13178(14) 0.0263(2) 0.21777(15) 0.0196(3) Uani 1 1 d . .
H7 H 0.0374 0.0785 0.1627 0.024 Uiso 1 1 calc R U
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
_geom_angle_site_symmetry_3
C5 C1 C2 121.27(11) .
C1 C2 C3 121.85(11) .
C1 C2 C5 119.37(11) 3_656
C3 C2 C5 118.78(11) 3_656
C4 C3 C2 120.98(12) .
C3 C4 C7 120.34(12) 3_656
C1 C5 C6 122.28(11) .
C1 C5 C2 119.37(11) 3_656
C6 C5 C2 118.35(11) 3_656
C7 C6 C5 121.06(12) .
C6 C7 C4 120.48(12) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.3970(17) .
C1 C2 1.3972(17) .
C2 C3 1.4267(17) .
C2 C5 1.4379(17) 3_656
C3 C4 1.3630(18) .
C4 C7 1.4252(19) 3_656
C5 C6 1.4303(17) .
C5 C2 1.4380(17) 3_656
C6 C7 1.3612(18) .
C7 C4 1.4252(19) 3_656
