#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:36:32 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/79/7057978.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_7057978
loop_
_publ_author_name
'Cen, Peipei'
'Yuan, Weize'
'Luo, Shuchang'
'Liu, Xiangyu'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Solvent coligands fine-tuned the structures and magnetic properties of
 triple-bridged 1D azido-copper(ii) coordination polymers
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              601
_journal_paper_doi               10.1039/C8NJ04731F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C10 H10 Cu F3 N3 O3'
_chemical_formula_weight         340.75
_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   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.532(4)
_cell_angle_beta                 94.963(4)
_cell_angle_gamma                93.215(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3596(14)
_cell_length_b                   7.6821(18)
_cell_length_c                   14.234(3)
_cell_measurement_reflns_used    536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      2.72
_cell_volume                     674.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3237
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.505
_diffrn_reflns_theta_max         24.505
_diffrn_reflns_theta_min         2.724
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       strip
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6260
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0637
_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)+(0.1060P)²+0.7953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1494
_reflns_number_total             2223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04731f2.cif
_cod_data_source_block           xb6735_0m
_cod_depositor_comments
'Adding full bibliography for 7057977--7057979.cif.'
_cod_database_code               7057978
_shelx_shelxl_version_number     2018/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.813
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_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.500000 0.500000 0.500000 0.0301(4) Uani 1 2 d S . P
Cu2 Cu 0.000000 0.500000 0.500000 0.0306(4) Uani 1 2 d S . P
O2 O 0.4125(8) 0.5825(8) 0.3840(4) 0.0420(15) Uani 1 1 d . . .
O1 O 0.0595(8) 0.5880(8) 0.3858(4) 0.0399(14) Uani 1 1 d . . .
C1 C 0.2250(13) 0.6003(10) 0.3496(5) 0.0331(19) Uani 1 1 d . . .
O3 O 0.2784(9) 0.7294(8) 0.5887(4) 0.0434(15) Uani 1 1 d . . .
H3A H 0.279536 0.819184 0.566282 0.052 Uiso 1 1 calc R U .
N1 N 0.2362(10) 0.3410(9) 0.4816(5) 0.0364(16) Uani 1 1 d . . .
C2 C 0.2135(13) 0.6476(10) 0.2509(5) 0.0345(19) Uani 1 1 d . . .
C7 C 0.3801(13) 0.6210(13) 0.1948(6) 0.048(2) Uani 1 1 d . . .
H7 H 0.500941 0.575064 0.218371 0.057 Uiso 1 1 calc R U .
N2 N 0.2360(11) 0.2024(10) 0.5079(6) 0.053(2) Uani 1 1 d . . .
C3 C 0.0348(15) 0.7142(14) 0.2157(7) 0.056(3) Uani 1 1 d . . .
H3 H -0.078711 0.731923 0.252876 0.067 Uiso 1 1 calc R U .
C6 C 0.3720(15) 0.6602(13) 0.1057(6) 0.052(3) Uani 1 1 d . . .
H6 H 0.486757 0.642586 0.069291 0.062 Uiso 1 1 calc R U .
C5 C 0.1887(14) 0.7274(12) 0.0693(6) 0.044(2) Uani 1 1 d . . .
F2 F 0.2644(13) 0.9338(11) -0.0256(5) 0.101(2) Uani 1 1 d . . .
F1 F -0.0099(12) 0.7597(12) -0.0709(5) 0.108(3) Uani 1 1 d . . .
F3 F 0.2897(14) 0.6642(12) -0.0894(5) 0.113(3) Uani 1 1 d . U .
C8 C 0.184(2) 0.7716(19) -0.0275(8) 0.081(4) Uani 1 1 d . . .
C4 C 0.0216(17) 0.7557(15) 0.1247(7) 0.064(3) Uani 1 1 d . . .
H4 H -0.099410 0.802238 0.101685 0.077 Uiso 1 1 calc R U .
N3 N 0.2344(16) 0.0700(14) 0.5325(9) 0.091(3) Uani 1 1 d . U .
C9 C 0.2903(18) 0.7801(15) 0.6908(7) 0.068(3) Uani 1 1 d . . .
H9A H 0.176361 0.855551 0.708770 0.081 Uiso 1 1 calc R U .
H9AB H 0.268334 0.673511 0.715968 0.081 Uiso 1 1 calc R U .
C10 C 0.484(2) 0.8725(19) 0.7350(9) 0.099(4) Uani 1 1 d . . .
H10A H 0.599487 0.805985 0.711152 0.148 Uiso 1 1 calc R U .
H10B H 0.489935 0.885758 0.803840 0.148 Uiso 1 1 calc R U .
H10C H 0.495654 0.988428 0.720069 0.148 Uiso 1 1 calc R U .
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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 O2 180.0(3) 2_666 .
O2 Cu1 N1 89.4(3) 2_666 .
O2 Cu1 N1 90.6(3) . .
O2 Cu1 N1 90.6(3) 2_666 2_666
O2 Cu1 N1 89.4(3) . 2_666
N1 Cu1 N1 180.0 . 2_666
O2 Cu1 O3 92.8(2) 2_666 .
O2 Cu1 O3 87.2(2) . .
N1 Cu1 O3 83.8(2) . .
N1 Cu1 O3 96.2(2) 2_666 .
O1 Cu2 O1 180.0 . 2_566
O1 Cu2 N1 89.5(2) . 2_566
O1 Cu2 N1 90.5(2) 2_566 2_566
O1 Cu2 N1 90.5(2) . .
O1 Cu2 N1 89.5(2) 2_566 .
N1 Cu2 N1 180.0(3) 2_566 .
O1 Cu2 O3 85.9(2) . .
O1 Cu2 O3 94.1(2) 2_566 .
N1 Cu2 O3 95.4(2) 2_566 .
N1 Cu2 O3 84.6(2) . .
C1 O2 Cu1 128.1(5) . .
C1 O1 Cu2 130.1(5) . .
O1 C1 O2 128.8(7) . .
O1 C1 C2 117.4(7) . .
O2 C1 C2 113.8(7) . .
C9 O3 Cu2 119.3(6) . .
C9 O3 Cu1 123.2(6) . .
Cu2 O3 Cu1 79.22(16) . .
C9 O3 H3A 109.5 . .
Cu2 O3 H3A 111.3 . .
Cu1 O3 H3A 111.4 . .
N2 N1 Cu1 120.2(5) . .
N2 N1 Cu2 122.4(6) . .
Cu1 N1 Cu2 106.4(3) . .
C3 C2 C7 119.1(7) . .
C3 C2 C1 120.2(7) . .
C7 C2 C1 120.7(7) . .
C6 C7 C2 121.7(8) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
N3 N2 N1 179.5(11) . .
C2 C3 C4 120.7(8) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C7 C6 C5 119.4(8) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C4 C5 C6 119.6(8) . .
C4 C5 C8 121.8(8) . .
C6 C5 C8 118.6(9) . .
F2 C8 F1 105.9(9) . .
F2 C8 F3 105.0(11) . .
F1 C8 F3 104.9(10) . .
F2 C8 C5 114.0(10) . .
F1 C8 C5 112.5(11) . .
F3 C8 C5 113.8(9) . .
C5 C4 C3 119.6(8) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C10 C9 O3 114.1(10) . .
C10 C9 H9A 108.7 . .
O3 C9 H9A 108.7 . .
C10 C9 H9AB 108.7 . .
O3 C9 H9AB 108.7 . .
H9A C9 H9AB 107.6 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.942(5) 2_666
Cu1 O2 1.943(5) .
Cu1 N1 1.983(7) .
Cu1 N1 1.983(7) 2_666
Cu1 O3 2.511(5) .
Cu2 O1 1.949(5) .
Cu2 O1 1.949(5) 2_566
Cu2 N1 1.988(6) 2_566
Cu2 N1 1.988(6) .
Cu2 O3 2.476(6) .
O2 C1 1.275(9) .
O1 C1 1.219(9) .
C1 C2 1.522(10) .
O3 C9 1.416(11) .
O3 H3A 0.8200 .
N1 N2 1.202(9) .
C2 C3 1.372(11) .
C2 C7 1.379(11) .
C7 C6 1.364(11) .
C7 H7 0.9300 .
N2 N3 1.146(11) .
C3 C4 1.396(12) .
C3 H3 0.9300 .
C6 C5 1.404(11) .
C6 H6 0.9300 .
C5 C4 1.377(13) .
C5 C8 1.487(12) .
F2 C8 1.314(15) .
F1 C8 1.320(14) .
F3 C8 1.326(12) .
C4 H4 0.9300 .
C9 C10 1.413(16) .
C9 H9A 0.9700 .
C9 H9AB 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A N3 0.82 2.11 2.917(11) 166.9 1_565 yes
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
Cu2 O1 C1 O2 -11.0(13)
Cu2 O1 C1 C2 170.6(5)
Cu1 O2 C1 O1 8.4(13)
Cu1 O2 C1 C2 -173.2(5)
O1 C1 C2 C3 14.9(12)
O2 C1 C2 C3 -163.7(8)
O1 C1 C2 C7 -163.7(8)
O2 C1 C2 C7 17.7(11)
C3 C2 C7 C6 0.4(14)
C1 C2 C7 C6 179.1(8)
C7 C2 C3 C4 -0.4(15)
C1 C2 C3 C4 -179.1(9)
C2 C7 C6 C5 -0.8(15)
C7 C6 C5 C4 1.2(15)
C7 C6 C5 C8 179.2(10)
C4 C5 C8 F2 91.7(15)
C6 C5 C8 F2 -86.3(12)
C4 C5 C8 F1 -28.8(16)
C6 C5 C8 F1 153.2(10)
C4 C5 C8 F3 -147.9(12)
C6 C5 C8 F3 34.1(17)
C6 C5 C4 C3 -1.2(16)
C8 C5 C4 C3 -179.1(11)
C2 C3 C4 C5 0.8(17)
Cu2 O3 C9 C10 163.6(9)
Cu1 O3 C9 C10 67.3(12)
