#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:07:35 +0200 (mar 06 de oct de 2020) $
#$Revision: 257235 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/70/7127006.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_7127006
loop_
_publ_author_name
'Butera, Roberto'
'Shrinidhi, Annadka'
'Kurpiewska, Katarzyna'
'Kalinowska-Tłuścik, Justyna'
'Dömling, Alexander'
_publ_section_title
;
 Fourfold symmetric MCR's via the tetraisocyanide
 1,3-diisocyano-2,2-bis(isocyanomethyl)propane.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10662
_journal_page_last               10665
_journal_paper_doi               10.1039/d0cc04522e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 N4'
_chemical_formula_sum            'C9 H8 N4'
_chemical_formula_weight         172.19
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-06T21:27:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3584(6)
_cell_length_b                   8.3584(6)
_cell_length_c                   6.7005(9)
_cell_measurement_reflns_used    524
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      71.775
_cell_measurement_theta_min      6.52
_cell_volume                     468.12(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1096515
_diffrn_orient_matrix_UB_12      -0.1080792
_diffrn_orient_matrix_UB_13      0.126476
_diffrn_orient_matrix_UB_21      -0.1417184
_diffrn_orient_matrix_UB_22      0.1133044
_diffrn_orient_matrix_UB_23      -0.0404019
_diffrn_orient_matrix_UB_31      -0.0435644
_diffrn_orient_matrix_UB_32      -0.0974703
_diffrn_orient_matrix_UB_33      -0.1873655
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.011
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            671
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.847
_diffrn_reflns_theta_min         8.48
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.25414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.64(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1115P)²+0.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0
_reflns_number_gt                420
_reflns_number_total             435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04522e2.cif
_cod_data_source_block           rbsw_1
_cod_depositor_comments
'Adding full bibliography for 7127005--7127007.cif.'
_cod_original_cell_volume        468.12(9)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7127006
_shelx_estimated_absorpt_t_min   0.83
_shelx_estimated_absorpt_t_max   0.882
_shelx_shelxl_version_number     2018/1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
N3 N 0.22787(16) 0.04719(15) 0.0131(2) 0.0170(8) Uani 1 1 d . . . . .
C1 C 0.25 0.25 -0.25 0.0111(9) Uani 1 4 d S T P . .
C2 C 0.13817(16) 0.14657(17) -0.1208(2) 0.0138(7) Uani 1 1 d . . . . .
H2A H 0.066077 0.216855 -0.04295 0.017 Uiso 1 1 calc R U . . .
H2B H 0.071299 0.07847 -0.208264 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3036(2) -0.0300(2) 0.1203(3) 0.0289(8) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N3 0.0181(9) 0.0192(10) 0.0135(11) 0.0035(5) 0.0011(5) -0.0039(5)
C1 0.0129(10) 0.0129(10) 0.0074(15) 0 0 0
C2 0.0128(9) 0.0164(9) 0.0121(11) 0.0021(5) -0.0003(5) -0.0016(5)
C4 0.0273(11) 0.0322(11) 0.0270(13) 0.0117(8) -0.0038(7) -0.0027(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
_geom_angle_publ_flag
C4 N3 C2 178.10(15) . . ?
C2 C1 C2 111.56(11) . 2 ?
C2 C1 C2 108.44(5) . 8_655 ?
C2 C1 C2 108.44(5) 2 8_655 ?
C2 C1 C2 108.44(5) . 7_565 ?
C2 C1 C2 108.44(5) 2 7_565 ?
C2 C1 C2 111.56(11) 8_655 7_565 ?
N3 C2 C1 111.07(10) . . ?
N3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C4 1.154(2) . ?
N3 C2 1.434(2) . ?
C1 C2 1.5398(14) . ?
C1 C2 1.5398(14) 2 ?
C1 C2 1.5398(14) 8_655 ?
C1 C2 1.5398(14) 7_565 ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 N3 -56.73(9) 2 . . . ?
C2 C1 C2 N3 62.62(7) 8_655 . . . ?
C2 C1 C2 N3 -176.09(12) 7_565 . . . ?
