#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:34:09 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154543 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513308.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_4513308
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            'C6.99 H4.99 N0.01'
_chemical_formula_weight         89.12
_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                 102.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2763(15)
_cell_length_b                   5.9882(10)
_cell_length_c                   8.4030(17)
_cell_measurement_temperature    100(2)
_cell_volume                     455.64(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.863
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1657
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.768
_diffrn_reflns_theta_min         4.080
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.21
_exptl_absorpt_correction_T_min  0.91
_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         0.347
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0723
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                578
_reflns_number_total             1019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00685_si_020.cif
_cod_data_source_block           D:\#19
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_cell_volume        455.63(15)
_cod_database_code               4513308
_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 0.4513(3) 0.2109(5) 0.5385(3) 0.0185(8) Uani 0.99(3) 1 d . . P A .
H1 H 0.4181 0.3536 0.5648 0.022 Uiso 0.99(3) 1 calc R U P . .
C2 C 0.5897(3) 0.1342(5) 0.6200(3) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.6825(3) 0.2639(5) 0.7433(3) 0.0209(7) Uani 1 1 d . . . . .
H3 H 0.6500 0.4061 0.7713 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8176(3) 0.1861(5) 0.8215(4) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.8783 0.2748 0.9032 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3605(3) 0.0815(4) 0.4189(3) 0.0170(7) Uani 1 1 d . . . . .
C6 C 0.2181(3) 0.1554(5) 0.3351(3) 0.0222(7) Uani 1 1 d . . . . .
H6 H 0.1827 0.2967 0.3610 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1318(3) 0.0261(5) 0.2181(4) 0.0235(7) Uani 1 1 d . . . . .
H7 H 0.0375 0.0785 0.1630 0.028 Uiso 1 1 calc R U . . .
N1 N 0.4513(3) 0.2109(5) 0.5385(3) 0.0185(8) Uani 0.01(3) 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_3
C2 C1 C5 121.1(3) .
C1 C2 C3 121.6(3) .
C1 C2 C5 119.5(3) 3_656
C3 C2 C5 118.9(2) 3_656
C4 C3 C2 120.8(3) .
C3 C4 C7 120.6(3) 3_656
C1 C5 C6 122.1(3) .
C1 C5 C2 119.4(2) 3_656
C6 C5 C2 118.5(3) 3_656
C7 C6 C5 121.0(3) .
C6 C7 C4 120.3(3) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(4) .
C1 C5 1.397(4) .
C2 C3 1.425(4) .
C2 C5 1.433(4) 3_656
C3 C4 1.364(4) .
C4 C7 1.420(4) 3_656
C5 C6 1.426(3) .
C5 C2 1.433(4) 3_656
C6 C7 1.365(4) .
C7 C4 1.420(4) 3_656
