#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:15:49 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/19/7231907.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_7231907
loop_
_publ_author_name
'Guo, Zhaoqi'
'Wang, Yu'
'Liu, Xuemin'
'Zhang, Cong'
'Zhang, Yazhou'
'Ma, Haixia'
_publ_section_title
;
 Auxiliary ligand-directed synthesis of 3D energetic coordination polymer
 from discrete complex: enhanced energy density, thermal stability and
 energy performance
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              462
_journal_paper_doi               10.1039/C8CE01891J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C8 H5 Cu2 N6 O8'
_chemical_formula_sum            'C8 H5 Cu2 N6 O8'
_chemical_formula_weight         440.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.213(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8890(11)
_cell_length_b                   8.2289(8)
_cell_length_c                   19.101(2)
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    292
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.70
_cell_volume                     1232.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.698
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0707 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.7968. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+2.3429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2427
_reflns_number_total             2838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01891j2.cif
_cod_data_source_block           mo_20170527_3_0m
_cod_depositor_comments
'Adding full bibliography for 7231906--7231907.cif.'
_cod_original_cell_volume        1232.7(3)
_cod_database_code               7231907
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.30040(5) 0.78170(4) 0.05034(2) 0.02256(11) Uani 1 1 d .
Cu2 Cu 0.37840(5) 1.10041(4) 0.16242(2) 0.02390(11) Uani 1 1 d .
O2 O 0.4050(3) 0.7895(3) -0.03519(11) 0.0331(5) Uani 1 1 d .
O3 O 0.2216(3) 0.5657(3) 0.03326(11) 0.0309(5) Uani 1 1 d .
C2 C 0.2449(4) 0.4748(3) -0.01925(15) 0.0218(6) Uani 1 1 d .
C1 C 0.3299(4) 0.5220(4) -0.07895(15) 0.0233(6) Uani 1 1 d .
C7 C 0.4077(4) 0.6868(4) -0.08442(15) 0.0249(6) Uani 1 1 d .
C6 C 0.3467(4) 0.4144(4) -0.13381(17) 0.0268(6) Uani 1 1 d .
C5 C 0.2779(4) 0.2605(4) -0.13240(17) 0.0292(7) Uani 1 1 d .
N2 N 0.2989(5) 0.1471(4) -0.19008(17) 0.0440(8) Uani 1 1 d .
O7 O 0.3940(4) 0.1831(4) -0.23308(17) 0.0642(9) Uani 1 1 d .
O6 O 0.2191(7) 0.0205(4) -0.19175(19) 0.0993(16) Uani 1 1 d .
C3 C 0.1786(4) 0.3121(4) -0.02203(16) 0.0250(6) Uani 1 1 d .
C4 C 0.1918(4) 0.2073(4) -0.07698(18) 0.0299(7) Uani 1 1 d .
O5 O -0.0223(3) 0.1521(3) 0.02289(15) 0.0472(7) Uani 1 1 d .
O4 O 0.1410(4) 0.2930(3) 0.09708(13) 0.0449(7) Uani 1 1 d .
N1 N 0.0927(4) 0.2507(3) 0.03667(15) 0.0309(6) Uani 1 1 d .
O1 O 0.4772(3) 0.7166(3) -0.13864(12) 0.0356(6) Uani 1 1 d .
H6 H 0.402(5) 0.441(4) -0.1703(19) 0.029(9) Uiso 1 1 d .
N3 N 0.2181(3) 0.7758(3) 0.14443(12) 0.0222(5) Uani 1 1 d .
N4 N 0.2422(3) 0.9037(3) 0.18876(12) 0.0238(5) Uani 1 1 d .
N5 N 0.2010(4) 0.8643(3) 0.25028(13) 0.0278(6) Uani 1 1 d .
C8 C 0.1584(4) 0.6582(4) 0.18164(15) 0.0244(6) Uani 1 1 d .
N6 N 0.1467(3) 0.7101(3) 0.24725(12) 0.0243(5) Uani 1 1 d .
O8 O 0.3804(3) 0.9910(3) 0.07616(11) 0.0324(5) Uani 1 1 d .
H8A H 0.5013 0.9914 0.0667 0.039 Uiso 1 1 calc R
H8B H 0.3202 1.0645 0.0407 0.039 Uiso 1 1 calc R
H4 H 0.163(5) 0.101(5) -0.077(2) 0.044(11) Uiso 1 1 d .
H8 H 0.134(4) 0.554(4) 0.1640(17) 0.023(8) Uiso 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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
O2 Cu1 N3 173.59(11) . .
O3 Cu1 O2 92.75(9) . .
O3 Cu1 N3 89.99(9) . .
O8 Cu1 O2 91.71(9) . .
O8 Cu1 O3 174.72(9) . .
O8 Cu1 N3 85.29(9) . .
O1 Cu2 N4 176.55(11) 3_675 .
O1 Cu2 N6 88.12(10) 3_675 2
N6 Cu2 N4 92.42(10) 2 .
O8 Cu2 O1 95.98(9) . 3_675
O8 Cu2 N4 83.70(9) . .
O8 Cu2 N6 174.60(11) . 2
C7 O2 Cu1 131.04(19) . .
C2 O3 Cu1 127.55(19) . .
O3 C2 C1 125.6(3) . .
O3 C2 C3 119.4(3) . .
C3 C2 C1 115.0(3) . .
C2 C1 C7 122.0(3) . .
C6 C1 C2 121.1(3) . .
C6 C1 C7 116.8(3) . .
O2 C7 C1 120.9(3) . .
O1 C7 O2 121.9(3) . .
O1 C7 C1 117.2(3) . .
C5 C6 C1 120.0(3) . .
C6 C5 N2 119.5(3) . .
C6 C5 C4 122.0(3) . .
C4 C5 N2 118.4(3) . .
O7 N2 C5 118.9(3) . .
O7 N2 O6 123.4(3) . .
O6 N2 C5 117.7(3) . .
C2 C3 N1 119.4(3) . .
C4 C3 C2 123.9(3) . .
C4 C3 N1 116.7(3) . .
C3 C4 C5 117.9(3) . .
O5 N1 C3 117.3(3) . .
O5 N1 O4 122.6(3) . .
O4 N1 C3 120.0(3) . .
C7 O1 Cu2 131.2(2) . 3_675
N4 N3 Cu1 120.86(18) . .
C8 N3 Cu1 132.8(2) . .
C8 N3 N4 105.6(2) . .
N3 N4 Cu2 120.45(17) . .
N5 N4 Cu2 127.9(2) . .
N5 N4 N3 110.0(2) . .
N4 N5 N6 108.0(2) . .
N3 C8 N6 109.6(3) . .
N5 N6 Cu2 117.21(18) . 2_545
C8 N6 Cu2 134.1(2) . 2_545
C8 N6 N5 106.8(2) . .
Cu2 O8 Cu1 129.35(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.909(2) .
Cu1 O3 1.900(2) .
Cu1 N3 1.976(2) .
Cu1 O8 1.881(2) .
Cu2 O1 1.971(2) 3_675
Cu2 N4 2.036(2) .
Cu2 N6 1.976(2) 2
Cu2 O8 1.879(2) .
O2 C7 1.266(4) .
O3 C2 1.280(3) .
C2 C1 1.438(4) .
C2 C3 1.436(4) .
C1 C7 1.496(4) .
C1 C6 1.389(4) .
C7 O1 1.248(3) .
C6 C5 1.379(5) .
C5 N2 1.467(4) .
C5 C4 1.389(5) .
N2 O7 1.208(4) .
N2 O6 1.216(5) .
C3 C4 1.371(4) .
C3 N1 1.462(4) .
O5 N1 1.224(4) .
O4 N1 1.226(4) .
O1 Cu2 1.971(2) 3_675
N3 N4 1.351(3) .
N3 C8 1.318(4) .
N4 N5 1.294(3) .
N5 N6 1.338(4) .
C8 N6 1.337(4) .
N6 Cu2 1.976(2) 2_545
