#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513317.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_4513317
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            'C12.1 H8.1 N1.9'
_chemical_formula_weight         180.11
_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                 103.047(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0768(5)
_cell_length_b                   4.9901(4)
_cell_length_c                   12.6004(10)
_cell_measurement_temperature    100(2)
_cell_volume                     433.48(6)
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14585
_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         36.348
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0568
_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)+(0.0740P)²+0.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1456
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_009.cif
_cod_data_source_block           D:\#8
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_formula_sum        'C12.10 H8.10 N1.90'
_cod_database_code               4513317
#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 0.19846(13) 0.06033(18) 0.04785(7) 0.0136(2) Uani 0.952(17) 1 d . . P A 1
C1 C 0.19846(13) 0.06033(18) 0.04785(7) 0.0136(2) Uani 0.048(17) 1 d . . P A 2
H1 H 0.3303 0.1005 0.0797 0.016 Uiso 0.048(17) 1 calc R U P A 2
C2 C 0.14832(14) -0.1310(2) -0.02896(8) 0.01256(19) Uani 1 1 d . . . . .
C3 C 0.29712(15) -0.2777(2) -0.06326(8) 0.0153(2) Uani 1 1 d . . . . .
H3 H 0.4296 -0.2400 -0.0321 0.018 Uiso 1 1 calc R U . . .
C4 C 0.24884(16) -0.4724(2) -0.14085(9) 0.0168(2) Uani 1 1 d . . . . .
H4 H 0.3485 -0.5704 -0.1629 0.020 Uiso 1 1 calc R U . . .
C5 C 0.05174(14) 0.1912(2) 0.07694(8) 0.01276(19) Uani 1 1 d . . . . .
C6 C 0.09516(15) 0.3956(2) 0.15794(8) 0.0162(2) Uani 1 1 d . . . . .
H6 H 0.2264 0.4380 0.1903 0.019 Uiso 1 1 calc R U . . .
C7 C -0.05093(16) 0.5304(2) 0.18919(9) 0.0175(2) Uani 1 1 d . . . . .
H7 H -0.0204 0.6646 0.2439 0.021 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
C5 N1 C2 116.42(9) .
N1 C2 C3 119.20(9) .
N1 C2 C5 121.56(9) 3
C3 C2 C5 119.24(9) 3
C4 C3 C2 119.94(9) .
C3 C4 C7 120.89(10) 3
N1 C5 C6 119.15(9) .
N1 C5 C2 122.02(9) 3
C6 C5 C2 118.82(9) 3
C7 C6 C5 120.28(10) .
C6 C7 C4 120.82(10) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.3458(13) .
N1 C2 1.3488(13) .
C2 C3 1.4273(14) .
C2 C5 1.4401(14) 3
C3 C4 1.3657(15) .
C4 C7 1.4252(16) 3
C5 C6 1.4265(14) .
C5 C2 1.4401(14) 3
C6 C7 1.3637(15) .
C7 C4 1.4252(16) 3
