#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300017.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_4300017
loop_
_publ_author_name
'Hao-Yu Shen'
'Wei-Ming Bu'
'En-Qing Gao'
'Dai-Zheng Liao'
'Zong-Hui Jiang'
'Shi-Ping Yan'
'Geng-Lin Wang'
_publ_section_title
;
New Alternating Ferro- and Antiferromagnetic One-Dimensional Complexes.
Synthesis, Characterization, Crystal Structure, and Magnetic Properties of
[M(4,4'-dimethylbipyridine)(N3)2]n [M = Cu(II), Mn(II), Ni(II), Fe(II)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              396
_journal_page_last               400
_journal_paper_doi               10.1021/ic990338y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H12 Cu N8'
_chemical_formula_weight         331.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                113.485(11)
_cell_angle_beta                 101.399(13)
_cell_angle_gamma                101.897(12)
_cell_formula_units_Z            2
_cell_length_a                   7.9903(12)
_cell_length_b                   9.3545(9)
_cell_length_c                   10.754(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      4.45
_cell_volume                     685.4(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        7.87
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_obs         0.1129
_reflns_number_observed          1686
_reflns_number_total             2304
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300017
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.70633(10) -0.00030(8) 0.59009(6) 0.0344(3) Uani 1 d . .
N1 N 0.5493(7) -0.1357(6) 0.3889(5) 0.0488(14) Uani 1 d . .
N2 N 0.5994(7) -0.1319(6) 0.2925(5) 0.0411(12) Uani 1 d . .
N3 N 0.6409(9) -0.1298(8) 0.1975(5) 0.074(2) Uani 1 d . .
N4 N 0.8469(7) 0.1731(6) 0.5571(5) 0.0491(13) Uani 1 d . .
N5 N 0.9602(7) 0.1635(6) 0.5031(5) 0.0435(12) Uani 1 d . .
N6 N 1.0752(9) 0.1606(8) 0.4528(8) 0.085(2) Uani 1 d . .
N7 N 0.5771(6) -0.1528(5) 0.6558(4) 0.0287(10) Uani 1 d . .
N8 N 0.8401(6) 0.1206(5) 0.8023(4) 0.0342(11) Uani 1 d . .
C11 C 0.9802(9) 0.2599(8) 0.8708(6) 0.050(2) Uani 1 d . .
H11 H 1.0179(90) 0.2968(81) 0.8101(68) 0.071(21) Uiso 1 d . .
C12 C 1.0610(10) 0.3363(8) 1.0139(7) 0.054(2) Uani 1 d . .
H12 H 1.1446(80) 0.4169(73) 1.0479(59) 0.040(17) Uiso 1 d . .
C13 C 0.9950(8) 0.2754(7) 1.0984(6) 0.0438(15) Uani 1 d . .
C14 C 0.8528(8) 0.1292(7) 1.0282(6) 0.0379(14) Uani 1 d . .
H14 H 0.8081(77) 0.0885(68) 1.0706(59) 0.047(19) Uiso 1 d . .
C15 C 0.7791(7) 0.0543(6) 0.8816(5) 0.0295(12) Uani 1 d . .
C16 C 1.0756(14) 0.3607(11) 1.2562(7) 0.064(2) Uani 1 d . .
H16A H 1.1773(150) 0.3532(135) 1.2848(113) 0.154(52) Uiso 1 d . .
H16B H 0.9819(114) 0.3573(99) 1.3090(83) 0.101(30) Uiso 1 d . .
H16C H 1.0934(110) 0.4688(104) 1.2961(84) 0.094(30) Uiso 1 d . .
C21 C 0.4487(8) -0.2983(6) 0.5722(5) 0.0351(13) Uani 1 d . .
H21 H 0.4149(77) -0.3169(69) 0.4765(62) 0.053(17) Uiso 1 d . .
C22 C 0.3767(9) -0.3979(8) 0.6245(6) 0.041(2) Uani 1 d . .
H22 H 0.3083(76) -0.4781(68) 0.5780(55) 0.034(18) Uiso 1 d . .
C23 C 0.4332(8) -0.3531(7) 0.7688(5) 0.0358(13) Uani 1 d . .
C24 C 0.5622(8) -0.2007(7) 0.8560(5) 0.0355(14) Uani 1 d . .
H24 H 0.6027(81) -0.1567(73) 0.9427(61) 0.051(18) Uiso 1 d . .
C25 C 0.6320(7) -0.1042(6) 0.7980(5) 0.0279(12) Uani 1 d . .
C26 C 0.3622(15) -0.4636(12) 0.8282(10) 0.060(2) Uani 1 d . .
H26A H 0.4535(123) -0.4827(108) 0.8638(99) 0.110(38) Uiso 1 d . .
H26B H 0.2541(132) -0.5518(113) 0.7644(95) 0.129(36) Uiso 1 d . .
H26C H 0.3492(150) -0.4265(134) 0.8915(110) 0.125(51) Uiso 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
_geom_angle_publ_flag
N4 Cu N1 95.5(2) . . ?
N4 Cu N7 171.2(2) . . ?
N1 Cu N7 92.9(2) . . ?
N4 Cu N8 92.0(2) . . ?
N1 Cu N8 172.1(2) . . ?
N7 Cu N8 79.5(2) . . ?
N4 Cu N6 92.7(2) . 2_756 ?
N1 Cu N6 91.4(2) . 2_756 ?
N7 Cu N6 89.7(2) . 2_756 ?
N8 Cu N6 90.9(2) . 2_756 ?
N4 Cu N1 90.9(2) . 2_656 ?
N1 Cu N1 82.8(2) . 2_656 ?
N7 Cu N1 87.6(2) . 2_656 ?
N8 Cu N1 94.5(2) . 2_656 ?
N6 Cu N1 173.4(2) 2_756 2_656 ?
N4 Cu Cu 93.8(2) . 2_656 ?
N1 Cu Cu 48.3(2) . 2_656 ?
N7 Cu Cu 89.83(12) . 2_656 ?
N8 Cu Cu 128.65(14) . 2_656 ?
N6 Cu Cu 139.6(2) 2_756 2_656 ?
N1 Cu Cu 34.48(10) 2_656 2_656 ?
N2 N1 Cu 121.3(4) . . ?
N3 N2 N1 177.5(7) . . ?
N5 N4 Cu 125.9(4) . . ?
N6 N5 N4 177.3(7) . . ?
C21 N7 C25 117.7(4) . . ?
C21 N7 Cu 126.3(3) . . ?
C25 N7 Cu 115.9(3) . . ?
C11 N8 C15 117.4(5) . . ?
C11 N8 Cu 126.7(4) . . ?
C15 N8 Cu 115.9(3) . . ?
N8 C11 C12 123.6(6) . . ?
C11 C12 C13 120.1(6) . . ?
C12 C13 C14 116.6(5) . . ?
C12 C13 C16 121.3(6) . . ?
C14 C13 C16 122.0(6) . . ?
C15 C14 C13 120.6(5) . . ?
N8 C15 C14 121.6(5) . . ?
N8 C15 C25 114.4(4) . . ?
C14 C15 C25 124.0(5) . . ?
N7 C21 C22 122.5(5) . . ?
C21 C22 C23 121.0(6) . . ?
C22 C23 C24 116.6(5) . . ?
C22 C23 C26 122.1(6) . . ?
C24 C23 C26 121.3(5) . . ?
C25 C24 C23 120.3(5) . . ?
N7 C25 C24 121.9(5) . . ?
N7 C25 C15 114.1(4) . . ?
C24 C25 C15 123.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N4 1.971(5) . ?
Cu N1 1.987(5) . ?
Cu N7 2.021(4) . ?
Cu N8 2.027(4) . ?
Cu N6 2.521(6) 2_756 ?
Cu N1 2.621(6) 2_656 ?
Cu Cu 3.481(2) 2_656 ?
N1 N2 1.194(6) . ?
N2 N3 1.141(6) . ?
N4 N5 1.167(7) . ?
N5 N6 1.155(7) . ?
N7 C21 1.341(7) . ?
N7 C25 1.355(6) . ?
N8 C11 1.342(7) . ?
N8 C15 1.346(6) . ?
C11 C12 1.355(8) . ?
C12 C13 1.381(9) . ?
C13 C14 1.389(8) . ?
C13 C16 1.486(8) . ?
C14 C15 1.381(7) . ?
C15 C25 1.480(7) . ?
C21 C22 1.357(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.386(8) . ?
C23 C26 1.492(8) . ?
C24 C25 1.375(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336700
