#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020292.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_7020292
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Fang, Chen-Jie'
'He, Zheng'
'Gao, En-Qing'
'Yan, Chun-Hua'
'Hor, T. S. Andy'
_publ_section_title
;
 Chelating Schiff base assisted azide-bridged Mn(ii), Ni(ii) and Cu(ii)
 magnetic coordination polymers.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13379
_journal_page_last               13387
_journal_paper_doi               10.1039/c2dt31186k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C14 H16 Cl N7 Ni O4'
_chemical_formula_weight         440.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.102(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4066(11)
_cell_length_b                   19.6819(12)
_cell_length_c                   8.0216(5)
_cell_measurement_reflns_used    22341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     1861.8(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.2919
_diffrn_reflns_av_sigmaI/netI    0.2699
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27270
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1117
_reflns_number_total             3268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31186k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7020292
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.27160(7) 0.34492(4) 0.80394(9) 0.0539(3) Uani 1 1 d .
N1 N 0.4242(4) 0.3447(3) 1.0030(6) 0.0594(13) Uani 1 1 d .
N2 N 0.2215(5) 0.3811(2) 1.0113(7) 0.0625(14) Uani 1 1 d .
N3 N 0.1160(4) 0.3500(3) 0.6128(5) 0.0576(14) Uani 1 1 d .
N4 N 0.2779(5) 0.4412(3) 0.7088(7) 0.0725(17) Uani 1 1 d .
N5 N 0.3484(4) 0.3135(2) 0.6165(6) 0.0686(16) Uani 1 1 d .
N6 N 0.2951(4) 0.2839(2) 0.4895(7) 0.0538(14) Uani 1 1 d .
N7 N 0.2417(4) 0.2562(2) 0.3586(5) 0.0661(16) Uani 1 1 d .
C1 C 0.5221(6) 0.3216(3) 0.9988(8) 0.068(2) Uani 1 1 d .
H1 H 0.5306 0.3113 0.8904 0.082 Uiso 1 1 calc R
C2 C 0.6139(6) 0.3118(3) 1.1480(10) 0.084(2) Uani 1 1 d .
H2 H 0.6816 0.2938 1.1408 0.101 Uiso 1 1 calc R
C3 C 0.6020(7) 0.3291(4) 1.3041(9) 0.089(2) Uani 1 1 d .
H3 H 0.6630 0.3239 1.4058 0.107 Uiso 1 1 calc R
C4 C 0.5011(6) 0.3545(3) 1.3151(8) 0.078(2) Uani 1 1 d .
H4 H 0.4923 0.3669 1.4220 0.093 Uiso 1 1 calc R
C5 C 0.4139(6) 0.3604(3) 1.1605(8) 0.0596(18) Uani 1 1 d .
C6 C 0.3019(7) 0.3840(3) 1.1545(8) 0.075(2) Uani 1 1 d .
H6 H 0.2892 0.4010 1.2549 0.089 Uiso 1 1 calc R
C7 C 0.1075(6) 0.4020(3) 0.9998(7) 0.093(2) Uani 1 1 d .
H7A H 0.0565 0.3644 0.9612 0.139 Uiso 1 1 calc R
H7B H 0.0846 0.4387 0.9175 0.139 Uiso 1 1 calc R
H7C H 0.1059 0.4168 1.1130 0.139 Uiso 1 1 calc R
C8 C 0.0381(6) 0.3014(4) 0.5660(8) 0.074(2) Uani 1 1 d .
H8 H 0.0492 0.2616 0.6316 0.089 Uiso 1 1 calc R
C9 C -0.0601(6) 0.3076(5) 0.4219(10) 0.099(3) Uani 1 1 d .
H9 H -0.1133 0.2728 0.3905 0.119 Uiso 1 1 calc R
C10 C -0.0743(8) 0.3671(5) 0.3295(10) 0.105(3) Uani 1 1 d .
H10 H -0.1388 0.3730 0.2335 0.126 Uiso 1 1 calc R
C11 C 0.0045(8) 0.4180(4) 0.3753(10) 0.093(3) Uani 1 1 d .
H11 H -0.0053 0.4584 0.3120 0.112 Uiso 1 1 calc R
C12 C 0.0997(7) 0.4073(5) 0.5198(9) 0.069(2) Uani 1 1 d .
C13 C 0.1915(8) 0.4564(3) 0.5798(9) 0.077(2) Uani 1 1 d .
H13 H 0.1871 0.4983 0.5245 0.093 Uiso 1 1 calc R
C14 C 0.3718(5) 0.4895(3) 0.7667(8) 0.111(3) Uani 1 1 d .
H14A H 0.3491 0.5324 0.7098 0.167 Uiso 1 1 calc R
H14B H 0.4360 0.4724 0.7370 0.167 Uiso 1 1 calc R
H14C H 0.3920 0.4954 0.8915 0.167 Uiso 1 1 calc R
Cl1 Cl 0.2402(2) 0.59381(13) 1.2002(3) 0.0993(7) Uani 1 1 d .
O1 O 0.3381(6) 0.5686(5) 1.2988(9) 0.268(5) Uani 1 1 d .
O2 O 0.2395(7) 0.6605(3) 1.1711(10) 0.245(4) Uani 1 1 d .
O3 O 0.2142(7) 0.5653(3) 1.0437(7) 0.245(4) Uani 1 1 d .
O4 O 0.1627(6) 0.5779(4) 1.2788(10) 0.256(4) 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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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 Ni1 N3 79.3(2) . .
N4 Ni1 N1 99.1(2) . .
N3 Ni1 N1 176.5(2) . .
N4 Ni1 N2 92.13(19) . .
N3 Ni1 N2 97.8(2) . .
N1 Ni1 N2 79.1(2) . .
N4 Ni1 N7 169.7(2) . 4_566
N3 Ni1 N7 90.9(2) . 4_566
N1 Ni1 N7 90.91(18) . 4_566
N2 Ni1 N7 92.37(17) . 4_566
N4 Ni1 N5 85.86(19) . .
N3 Ni1 N5 90.56(17) . .
N1 Ni1 N5 92.4(2) . .
N2 Ni1 N5 170.9(2) . .
N7 Ni1 N5 91.1(2) 4_566 .
C1 N1 C5 117.7(5) . .
C1 N1 Ni1 128.1(4) . .
C5 N1 Ni1 113.2(4) . .
C6 N2 C7 121.5(6) . .
C6 N2 Ni1 113.2(4) . .
C7 N2 Ni1 125.2(4) . .
C8 N3 C12 118.7(6) . .
C8 N3 Ni1 127.4(5) . .
C12 N3 Ni1 113.6(5) . .
C13 N4 C14 119.5(6) . .
C13 N4 Ni1 113.5(5) . .
C14 N4 Ni1 126.9(4) . .
N6 N5 Ni1 120.3(4) . .
N5 N6 N7 177.6(6) . .
N6 N7 Ni1 122.3(4) . 4_565
N1 C1 C2 123.2(6) . .
C3 C2 C1 117.9(7) . .
C2 C3 C4 121.1(7) . .
C5 C4 C3 116.7(6) . .
N1 C5 C4 123.4(6) . .
N1 C5 C6 114.3(6) . .
C4 C5 C6 122.3(7) . .
N2 C6 C5 119.5(6) . .
N3 C8 C9 122.7(7) . .
C10 C9 C8 117.1(8) . .
C9 C10 C11 121.4(9) . .
C10 C11 C12 117.7(8) . .
N3 C12 C11 122.4(8) . .
N3 C12 C13 114.2(7) . .
C11 C12 C13 123.4(9) . .
N4 C13 C12 119.2(7) . .
O3 Cl1 O1 108.5(5) . .
O3 Cl1 O2 105.4(4) . .
O1 Cl1 O2 115.3(6) . .
O3 Cl1 O4 110.4(6) . .
O1 Cl1 O4 107.0(5) . .
O2 Cl1 O4 110.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.054(5) .
Ni1 N3 2.061(4) .
Ni1 N1 2.063(4) .
Ni1 N2 2.074(4) .
Ni1 N7 2.097(5) 4_566
Ni1 N5 2.107(5) .
N1 C1 1.307(6) .
N1 C5 1.345(6) .
N2 C6 1.268(6) .
N2 C7 1.448(6) .
N3 C8 1.329(7) .
N3 C12 1.334(7) .
N4 C13 1.272(6) .
N4 C14 1.463(6) .
N5 N6 1.182(5) .
N6 N7 1.185(5) .
N7 Ni1 2.097(5) 4_565
C1 C2 1.386(7) .
C2 C3 1.349(7) .
C3 C4 1.376(8) .
C4 C5 1.374(7) .
C5 C6 1.451(7) .
C8 C9 1.400(7) .
C9 C10 1.367(8) .
C10 C11 1.369(9) .
C11 C12 1.390(8) .
C12 C13 1.456(8) .
Cl1 O3 1.320(5) .
Cl1 O1 1.323(6) .
Cl1 O2 1.332(6) .
Cl1 O4 1.340(6) .
