#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:13:51 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703289.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_7703289
loop_
_publ_author_name
'Zhang, Rui'
'Meng, De-Xian'
'Ge, Fa-Yuan'
'Huang, Jv-Hua'
'Wang, Li-Fei'
'Xv, Yong-Kai'
'Liu, Xing-Gui'
'Meng, Mei-Mei'
'Yan, Hong'
'Lu, Zhen-Zhong'
'Zheng, He-Gen'
'Huang, Wei'
_publ_section_title
;
 Tetrazole-based porous metal-organic frameworks for selective
 CO₂ adsorption and isomerization studies.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2145
_journal_page_last               2150
_journal_paper_doi               10.1039/c9dt04068d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C10 H6 Cu N12'
_chemical_formula_sum            'C10 H6 Cu N12'
_chemical_formula_weight         357.81
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7153(14)
_cell_length_b                   6.9002(10)
_cell_length_c                   9.9555(14)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.01
_cell_volume                     667.39(17)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4557
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.975
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.069(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+0.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1229
_reflns_number_total             1293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04068d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703287--7703289.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703289
_shelx_shelxl_version_number     2018/3
_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.
;
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
N3 N 0.12715(14) -0.3627(2) 0.30145(13) 0.0304(3) Uani 1 1 d . . .
N5 N 0.08198(12) -0.18425(18) 0.13070(11) 0.0219(3) Uani 1 1 d . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0226(2) Uani 1 2 d S . P
N1 N 0.17081(11) 0.15707(17) 0.05493(12) 0.0222(3) Uani 1 1 d . . .
C5 C 0.21075(15) 0.3311(2) 0.01191(15) 0.0271(4) Uani 1 1 d . . .
H5 H 0.158269 0.395693 -0.052218 0.033 Uiso 1 1 calc R U .
C1 C 0.24947(15) 0.0706(3) 0.14916(15) 0.0240(4) Uani 1 1 d . . .
N6 N 0.36416(14) 0.1407(2) 0.20172(15) 0.0364(4) Uani 1 1 d . . .
C3 C 0.32930(17) 0.4173(3) 0.06133(19) 0.0356(4) Uani 1 1 d . . .
H3 H 0.358048 0.538443 0.031533 0.043 Uiso 1 1 calc R U .
C4 C 0.40260(17) 0.3156(3) 0.15647(19) 0.0418(5) Uani 1 1 d . . .
H4 H 0.482519 0.370760 0.191026 0.050 Uiso 1 1 calc R U .
N4 N 0.04192(13) -0.34044(19) 0.19903(13) 0.0269(3) Uani 1 1 d . . .
N2 N 0.22405(13) -0.2221(2) 0.30138(13) 0.0295(3) Uani 1 1 d . . .
C6 C 0.19245(14) -0.1149(2) 0.19491(14) 0.0219(3) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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
N4 N3 N2 110.58(12) . .
N4 N5 C6 106.27(11) . .
N4 N5 Cu1 137.33(9) . .
C6 N5 Cu1 113.90(10) . .
N5 Cu1 N5 180.00(5) 3 .
N5 Cu1 N1 99.18(5) 3 .
N5 Cu1 N1 80.82(5) . .
N5 Cu1 N1 80.82(5) 3 3
N5 Cu1 N1 99.18(5) . 3
N1 Cu1 N1 180.0 . 3
C5 N1 C1 117.21(12) . .
C5 N1 Cu1 128.68(9) . .
C1 N1 Cu1 114.09(10) . .
N1 C5 C3 120.99(14) . .
N6 C1 N1 126.16(15) . .
N6 C1 C6 120.97(14) . .
N1 C1 C6 112.84(12) . .
C1 N6 C4 115.54(14) . .
C4 C3 C5 117.02(15) . .
N6 C4 C3 123.07(15) . .
N3 N4 N5 107.74(12) . .
C6 N2 N3 103.89(12) . .
N2 C6 N5 111.51(13) . .
N2 C6 C1 130.29(13) . .
N5 C6 C1 117.83(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 N4 1.3214(17) .
N3 N2 1.3518(19) .
N5 N4 1.3329(18) .
N5 C6 1.3366(18) .
N5 Cu1 1.9850(12) .
Cu1 N1 2.0553(11) .
Cu1 N1 2.0553(11) 3
N1 C5 1.333(2) .
N1 C1 1.3481(19) .
C5 C3 1.386(2) .
C1 N6 1.322(2) .
C1 C6 1.468(2) .
N6 C4 1.342(2) .
C3 C4 1.376(3) .
N2 C6 1.3279(19) .
