#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:34:09 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154543 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513319.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_4513319
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            'C13.98 H9.98 N0.02'
_chemical_formula_weight         178.23
_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                 102.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2981(19)
_cell_length_b                   5.9945(18)
_cell_length_c                   8.408(3)
_cell_measurement_temperature    100(2)
_cell_volume                     457.5(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.850
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.2253
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1502
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_min         4.074
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  2.70
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       prism
_exptl_crystal_F_000             188
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.0948
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                425
_reflns_number_total             989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_019.cif
_cod_data_source_block           D:\#18
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_database_code               4513319
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4509(4) 0.2094(8) 0.5379(5) 0.0184(13) Uani 0.99(4) 1 d . . P A .
H1 H 0.4182 0.3521 0.5642 0.022 Uiso 0.99(4) 1 calc R U P . .
C2 C 0.5893(4) 0.1318(7) 0.6194(4) 0.0162(10) Uani 1 1 d . . . . .
C3 C 0.6828(4) 0.2622(7) 0.7426(4) 0.0194(11) Uani 1 1 d . . . . .
H3 H 0.6507 0.4050 0.7694 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8173(4) 0.1850(8) 0.8220(5) 0.0222(11) Uani 1 1 d . . . . .
H4 H 0.8768 0.2734 0.9045 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3608(3) 0.0811(7) 0.4192(4) 0.0156(10) Uani 1 1 d . . . . .
C6 C 0.2171(4) 0.1539(8) 0.3339(5) 0.0211(11) Uani 1 1 d . . . . .
H6 H 0.1812 0.2949 0.3594 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1316(4) 0.0240(8) 0.2171(5) 0.0243(12) Uani 1 1 d . . . . .
H7 H 0.0371 0.0752 0.1622 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4509(4) 0.2094(8) 0.5379(5) 0.0184(13) Uani 0.01(4) 1 d . . P A 2
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_1
_geom_angle_site_symmetry_3
C5 C1 C2 121.1(4) . .
C1 C2 C5 119.9(4) . 3_656
C1 C2 C3 121.5(4) . .
C5 C2 C3 118.6(3) 3_656 .
C4 C3 C2 121.2(4) . .
C3 C4 C7 120.6(4) . 3_656
C1 C5 C2 119.0(3) . 3_656
C1 C5 C6 122.7(4) . .
C2 C5 C6 118.2(3) 3_656 .
C7 C6 C5 121.2(4) . .
C6 C7 C4 120.2(4) . 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 1.389(5) .
C1 C2 1.400(5) .
C2 C5 1.420(5) 3_656
C2 C3 1.432(5) .
C3 C4 1.364(5) .
C4 C7 1.404(6) 3_656
C5 C2 1.420(5) 3_656
C5 C6 1.440(4) .
C6 C7 1.366(5) .
C7 C4 1.404(6) 3_656
