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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/49/4504900.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_4504900
loop_
_publ_author_name
'Gao, En-Qing'
'Yue, Yan-Feng'
'Bai, Shi-Qiang'
'He, Zheng'
'Yan, Chun-Hua'
_publ_section_title
;
 One-Dimensional Copper(II) Complexes Containing Only Single End-On Azido
 Bridges:  Crystal Structures and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1119
_journal_paper_doi               10.1021/cg0496181
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H9 Cl Cu N8'
_chemical_formula_weight         364.26
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4371(3)
_cell_length_b                   21.3954(4)
_cell_length_c                   7.20880(10)
_cell_measurement_reflns_used    67265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2843.65(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41528
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.9188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2086
_reflns_number_total             3228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0496181si20050102_024103.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4504900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.230248(16) 0.426461(15) 0.40605(5) 0.03576(12) Uani 1 1 d .
N1 N 0.14940(11) 0.36610(10) 0.4735(3) 0.0329(5) Uani 1 1 d .
N2 N 0.14277(10) 0.48002(10) 0.3421(3) 0.0293(5) Uani 1 1 d .
N3 N 0.30292(13) 0.37288(12) 0.5184(4) 0.0518(7) Uani 1 1 d .
N4 N 0.36668(14) 0.37931(11) 0.4958(3) 0.0436(6) Uani 1 1 d .
N5 N 0.42849(15) 0.38368(14) 0.4835(4) 0.0687(8) Uani 1 1 d .
N6 N 0.29209(12) 0.47265(11) 0.2344(3) 0.0390(6) Uani 1 1 d .
N7 N 0.35109(13) 0.49532(12) 0.2497(3) 0.0438(6) Uani 1 1 d .
N8 N 0.40755(15) 0.51863(16) 0.2497(4) 0.0824(11) Uani 1 1 d .
C1 C 0.15516(16) 0.31007(13) 0.5518(4) 0.0422(7) Uani 1 1 d .
H1A H 0.2010 0.2948 0.5804 0.051 Uiso 1 1 calc R
C2 C 0.09549(17) 0.27392(14) 0.5918(4) 0.0486(7) Uani 1 1 d .
H2A H 0.1012 0.2349 0.6465 0.058 Uiso 1 1 calc R
C3 C 0.02763(17) 0.29586(14) 0.5507(4) 0.0502(8) Uani 1 1 d .
H3A H -0.0132 0.2719 0.5763 0.060 Uiso 1 1 calc R
C4 C 0.02071(15) 0.35425(14) 0.4703(4) 0.0453(7) Uani 1 1 d .
H4A H -0.0248 0.3703 0.4413 0.054 Uiso 1 1 calc R
C5 C 0.08267(14) 0.38809(12) 0.4342(3) 0.0334(6) Uani 1 1 d .
C6 C 0.08221(14) 0.45222(13) 0.3620(3) 0.0359(6) Uani 1 1 d .
H6A H 0.0389 0.4720 0.3316 0.043 Uiso 1 1 calc R
C7 C 0.14460(13) 0.54461(12) 0.2897(3) 0.0311(6) Uani 1 1 d .
C8 C 0.19654(14) 0.58246(12) 0.3722(3) 0.0349(6) Uani 1 1 d .
H8A H 0.2300 0.5652 0.4540 0.042 Uiso 1 1 calc R
C9 C 0.19863(14) 0.64531(13) 0.3334(4) 0.0382(6) Uani 1 1 d .
H9A H 0.2332 0.6709 0.3888 0.046 Uiso 1 1 calc R
C10 C 0.14856(14) 0.67001(12) 0.2106(4) 0.0364(6) Uani 1 1 d .
C11 C 0.09806(15) 0.63313(13) 0.1253(4) 0.0426(7) Uani 1 1 d .
H11A H 0.0656 0.6504 0.0407 0.051 Uiso 1 1 calc R
C12 C 0.09562(14) 0.56983(13) 0.1657(4) 0.0392(7) Uani 1 1 d .
H12A H 0.0611 0.5444 0.1095 0.047 Uiso 1 1 calc R
Cl Cl 0.14894(4) 0.75026(4) 0.16755(12) 0.0540(2) 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'
Cl Cl 0.1484 0.1585 '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_3
N3 Cu1 N6 99.23(10) .
N3 Cu1 N1 91.79(10) .
N6 Cu1 N1 154.49(9) .
N3 Cu1 N2 167.47(9) .
N6 Cu1 N2 91.96(9) .
N1 Cu1 N2 80.23(8) .
N3 Cu1 N6 87.37(9) 8_656
N6 Cu1 N6 118.54(10) 8_656
N1 Cu1 N6 84.70(8) 8_656
N2 Cu1 N6 82.32(7) 8_656
C1 N1 C5 118.5(2) .
C1 N1 Cu1 128.05(19) .
C5 N1 Cu1 113.44(17) .
C6 N2 C7 120.1(2) .
C6 N2 Cu1 114.03(18) .
C7 N2 Cu1 125.81(16) .
N4 N3 Cu1 123.7(2) .
N5 N4 N3 176.1(3) .
N7 N6 Cu1 132.71(19) .
N7 N6 Cu1 112.48(16) 8_655
Cu1 N6 Cu1 107.01(10) 8_655
N8 N7 N6 174.5(3) .
N1 C1 C2 122.2(3) .
C3 C2 C1 119.5(3) .
C2 C3 C4 119.0(3) .
C5 C4 C3 118.5(3) .
N1 C5 C4 122.3(3) .
N1 C5 C6 114.0(2) .
C4 C5 C6 123.6(2) .
N2 C6 C5 118.1(2) .
C12 C7 C8 120.0(2) .
C12 C7 N2 122.2(2) .
C8 C7 N2 117.8(2) .
C9 C8 C7 120.2(2) .
C8 C9 C10 119.0(3) .
C11 C10 C9 121.5(3) .
C11 C10 Cl 119.4(2) .
C9 C10 Cl 119.1(2) .
C10 C11 C12 119.4(3) .
C7 C12 C11 119.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.940(2) .
Cu1 N6 1.951(2) .
Cu1 N1 2.031(2) .
Cu1 N2 2.032(2) .
Cu1 N6 2.598(2) 8_656
N1 C1 1.329(3) .
N1 C5 1.347(3) .
N2 C6 1.273(3) .
N2 C7 1.433(3) .
N3 N4 1.195(3) .
N4 N5 1.147(3) .
N6 N7 1.196(3) .
N6 Cu1 2.598(2) 8_655
N7 N8 1.154(3) .
C1 C2 1.375(4) .
C2 C3 1.369(4) .
C3 C4 1.383(4) .
C4 C5 1.377(4) .
C5 C6 1.468(4) .
C7 C12 1.380(3) .
C7 C8 1.388(4) .
C8 C9 1.374(4) .
C9 C10 1.384(4) .
C10 C11 1.367(4) .
C10 Cl 1.745(3) .
C11 C12 1.386(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345073
