#------------------------------------------------------------------------------
#$Date: 2017-12-05 15:02:39 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002872.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_4002872
loop_
_publ_author_name
'Xu, Jian-Gang'
'Sun, Cai'
'Zhang, Ming-Jian'
'Liu, Bin-Wen'
'Li, Xiao-Zhen'
'Lu, Jian'
'Wang, Shuai-Hua'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich
 Ligand toward Primary Explosives with Excellent Energetic Performances
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9725
_journal_paper_doi               10.1021/acs.chemmater.7b03453
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C4 H4 Co N14'
_chemical_formula_sum            'C4 H4 Co N14'
_chemical_formula_weight         307.14
_chemical_melting_point          ?
_chemical_name_common            '[Co(N3)2(atrz)]n'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.411(18)
_cell_angle_beta                 74.31(2)
_cell_angle_gamma                79.01(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2315(16)
_cell_length_b                   6.0448(19)
_cell_length_c                   8.497(3)
_cell_measurement_reflns_used    723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.6
_cell_volume                     243.58(14)
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2625
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'Red brown'
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             153
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0432
_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)+(0.0652P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                929
_reflns_number_total             1081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b03453_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002871--4002872.cif.
;
_cod_database_code               4002872
_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           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
Co1 Co 1.0000 0.5000 0.0000 0.0174(2) Uani 1 2 d S P
N1 N 0.7126(6) 0.2532(6) 0.1557(4) 0.0271(7) Uani 1 1 d . .
N2 N 0.5139(6) 0.2531(5) 0.1150(3) 0.0197(6) Uani 1 1 d . .
N3 N 0.3181(6) 0.2449(6) 0.0749(4) 0.0283(7) Uani 1 1 d . .
N11 N 1.0476(6) 0.3650(5) -0.2117(3) 0.0218(6) Uani 1 1 d . .
N12 N 1.2858(6) 0.3761(6) -0.3365(4) 0.0277(7) Uani 1 1 d . .
N13 N 1.0227(5) 0.1792(5) -0.3865(3) 0.0188(6) Uani 1 1 d . .
N14 N 0.9143(5) 0.0383(5) -0.4457(3) 0.0208(6) Uani 1 1 d . .
C11 C 0.8952(7) 0.2470(6) -0.2443(4) 0.0219(7) Uani 1 1 d . .
H11A H 0.7248 0.2140 -0.1802 0.025(10) Uiso 1 1 d R .
C12 C 1.2674(7) 0.2625(7) -0.4378(4) 0.0245(8) Uani 1 1 d . .
H12A H 1.4000 0.2396 -0.5310 0.039(12) Uiso 1 1 d R .
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'
Co Co 0.3494 0.9721 '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
N3 Co1 N3 180.00(18) 2_665 1_655
N3 Co1 N11 88.14(12) 2_665 2_765
N3 Co1 N11 91.86(12) 1_655 2_765
N3 Co1 N11 91.86(12) 2_665 .
N3 Co1 N11 88.14(12) 1_655 .
N11 Co1 N11 180.0 2_765 .
N3 Co1 N1 90.10(12) 2_665 2_765
N3 Co1 N1 89.90(12) 1_655 2_765
N11 Co1 N1 90.51(11) 2_765 2_765
N11 Co1 N1 89.49(11) . 2_765
N3 Co1 N1 89.90(12) 2_665 .
N3 Co1 N1 90.10(12) 1_655 .
N11 Co1 N1 89.49(11) 2_765 .
N11 Co1 N1 90.51(11) . .
N1 Co1 N1 180.0 2_765 .
N2 N1 Co1 121.2(2) . .
N3 N2 N1 177.7(3) . .
N2 N3 Co1 133.8(3) . 1_455
C11 N11 N12 107.9(3) . .
C11 N11 Co1 131.0(2) . .
N12 N11 Co1 120.8(2) . .
C12 N12 N11 107.2(3) . .
C11 N13 C12 105.7(3) . .
C11 N13 N14 122.3(3) . .
C12 N13 N14 131.9(3) . .
N14 N14 N13 110.4(3) 2_754 .
N11 C11 N13 109.5(3) . .
N11 C11 H11A 125.2 . .
N13 C11 H11A 125.3 . .
N12 C12 N13 109.8(3) . .
N12 C12 H12A 125.2 . .
N13 C12 H12A 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.126(3) 2_665
Co1 N3 2.126(3) 1_655
Co1 N11 2.140(3) 2_765
Co1 N11 2.140(3) .
Co1 N1 2.181(3) 2_765
Co1 N1 2.181(3) .
N1 N2 1.181(4) .
N2 N3 1.177(4) .
N3 Co1 2.126(3) 1_455
N11 C11 1.298(4) .
N11 N12 1.398(4) .
N12 C12 1.292(4) .
N13 C11 1.359(4) .
N13 C12 1.374(4) .
N13 N14 1.383(4) .
N14 N14 1.239(5) 2_754
C11 H11A 0.9308 .
C12 H12A 0.9296 .
