#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513315.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_4513315
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            'C12.3 H8.3 N1.7'
_chemical_formula_weight         179.91
_chemical_name_systematic
;
 ?
;
_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_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.028(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0829(17)
_cell_length_b                   4.9885(12)
_cell_length_c                   12.565(3)
_cell_measurement_temperature    100(2)
_cell_volume                     432.53(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.766
_diffrn_reflns_theta_min         3.044
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0579
_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)+(0.0148P)²+0.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                651
_reflns_number_total             826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_012.cif
_cod_data_source_block           D:\#11
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_cell_volume        432.54(18)
_cod_original_formula_sum        'C12.30 H8.30 N1.70'
_cod_database_code               4513315
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1975(3) 0.0582(4) 0.04864(14) 0.0153(5) Uani 0.85(3) 1 d . . P A 1
C1 C 0.1975(3) 0.0582(4) 0.04864(14) 0.0153(5) Uani 0.15(3) 1 d . . P A 2
H1 H 0.3291 0.0971 0.0813 0.018 Uiso 0.15(3) 1 calc R U P A 2
C2 C 0.1478(3) -0.1316(4) -0.02858(17) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.2957(3) -0.2802(5) -0.06279(18) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.4281 -0.2436 -0.0312 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2483(3) -0.4733(5) -0.14015(18) 0.0208(5) Uani 1 1 d . . . . .
H4 H 0.3482 -0.5724 -0.1615 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0507(3) 0.1900(4) 0.07710(17) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.0928(3) 0.3943(4) 0.15826(18) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.2239 0.4366 0.1909 0.023 Uiso 1 1 calc R U . . .
C7 C -0.0521(3) 0.5293(5) 0.18949(18) 0.0203(5) Uani 1 1 d . . . . .
H7 H -0.0217 0.6622 0.2448 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'
N N 0.0061 0.0033 '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
C2 N1 C5 116.32(19) .
N1 C2 C3 119.5(2) .
N1 C2 C5 121.57(19) 3
C3 C2 C5 118.9(2) 3
C4 C3 C2 120.4(2) .
C3 C4 C7 120.9(2) 3
N1 C5 C6 119.3(2) .
N1 C5 C2 122.11(19) 3
C6 C5 C2 118.5(2) 3
C7 C6 C5 120.8(2) .
C6 C7 C4 120.5(2) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.345(3) .
N1 C5 1.345(3) .
C2 C3 1.426(3) .
C2 C5 1.430(3) 3
C3 C4 1.356(3) .
C4 C7 1.416(3) 3
C5 C6 1.425(3) .
C5 C2 1.430(3) 3
C6 C7 1.357(3) .
C7 C4 1.416(3) 3
