#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:34:09 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154543 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513313.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_4513313
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                 102.608(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2627(11)
_cell_length_b                   5.9923(6)
_cell_length_c                   8.4088(12)
_cell_measurement_temperature    100(2)
_cell_volume                     455.47(10)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.870
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1685
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_min         4.080
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.08
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             188
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0628
_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)+(0.0445P)²+0.1408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                740
_reflns_number_total             1026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_018.cif
_cod_data_source_block           H:\#17
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_database_code               4513313
_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 0.45088(19) 0.2114(3) 0.5380(2) 0.0158(5) Uani 1 1 d . .
H1 H 0.4178 0.3544 0.5634 0.019 Uiso 1 1 calc R U
C2 C 0.58955(19) 0.1348(3) 0.6205(2) 0.0162(5) Uani 1 1 d . .
C3 C 0.6832(2) 0.2640(3) 0.7437(2) 0.0187(5) Uani 1 1 d . .
H3 H 0.6513 0.4068 0.7712 0.022 Uiso 1 1 calc R U
C4 C 0.8177(2) 0.1855(4) 0.8224(2) 0.0209(5) Uani 1 1 d . .
H4 H 0.8781 0.2733 0.9050 0.025 Uiso 1 1 calc R U
C5 C 0.36011(19) 0.0817(3) 0.4189(2) 0.0158(5) Uani 1 1 d . .
C6 C 0.2173(2) 0.1557(3) 0.3344(2) 0.0193(5) Uani 1 1 d . .
H6 H 0.1816 0.2970 0.3598 0.023 Uiso 1 1 calc R U
C7 C 0.1317(2) 0.0256(3) 0.2175(3) 0.0216(5) Uani 1 1 d . .
H7 H 0.0370 0.0774 0.1624 0.026 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 121.18(18) .
C1 C2 C3 122.02(18) .
C1 C2 C5 119.35(17) 3_656
C3 C2 C5 118.63(17) 3_656
C4 C3 C2 120.89(19) .
C3 C4 C7 120.61(19) 3_656
C1 C5 C6 122.09(18) .
C1 C5 C2 119.47(17) 3_656
C6 C5 C2 118.44(18) 3_656
C7 C6 C5 120.70(19) .
C6 C7 C4 120.71(18) 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 1.395(3) .
C1 C2 1.397(2) .
C2 C3 1.426(3) .
C2 C5 1.441(3) 3_656
C3 C4 1.360(3) .
C4 C7 1.415(3) 3_656
C5 C6 1.428(2) .
C5 C2 1.441(3) 3_656
C6 C7 1.365(3) .
C7 C4 1.415(3) 3_656
