#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:56:04 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041232.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_7041232
loop_
_publ_author_name
'Mondal, Monotosh'
'Giri, Sanjib'
'Guha, Pampa M.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Dependence of magnetic coupling on ligands at the axial positions of
 Ni(II) in phenoxido bridged dimers: experimental observations and DFT
 studies.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              697
_journal_page_last               708
_journal_paper_doi               10.1039/c6dt03855g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C30 H44 N10 Ni2 O6, 2(ClO4), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H50 Cl2 N12 Ni2 O14'
_chemical_formula_weight         1039.14
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2016-10-27 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.218(5)
_cell_angle_beta                 100.254(5)
_cell_angle_gamma                109.322(5)
_cell_formula_units_Z            1
_cell_length_a                   8.560(5)
_cell_length_b                   11.494(5)
_cell_length_c                   12.839(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.651
_cell_volume                     1145.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7818
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             540
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0484
_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)+(0.0805P)²+0.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             3935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03855g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041232--7041234.cif.
;
_cod_database_code               7041232
_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.
;
_shelxl_version_number           2013-3
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
Ni1 Ni 0.50531(5) 0.48303(4) 0.87323(3) 0.03130(18) Uani 1 1 d . .
Cl1 Cl 0.12476(16) 0.29997(13) 0.47663(9) 0.0628(3) Uani 1 1 d . .
O10 O 0.4150(3) 0.5744(2) 0.98643(18) 0.0311(5) Uani 1 1 d . .
N22 N 0.7336(4) 0.6405(3) 0.9115(2) 0.0384(7) Uani 1 1 d . .
H22 H 0.7233 0.7005 0.9698 0.046 Uiso 1 1 calc R U
N18 N 0.3781(4) 0.5383(3) 0.7472(2) 0.0368(7) Uani 1 1 d . .
H18 H 0.3264 0.4622 0.6889 0.044 Uiso 1 1 calc R U
O14B O 0.2227(5) 1.0548(3) 1.0012(3) 0.0728(10) Uani 1 1 d . .
N1 N 0.2774(4) 0.3132(3) 0.8311(3) 0.0409(8) Uani 1 1 d . .
C11 C 0.3684(4) 0.6719(3) 0.9735(3) 0.0315(8) Uani 1 1 d . .
C16 C 0.2829(4) 0.6754(3) 0.8694(3) 0.0329(8) Uani 1 1 d . .
N14A N 0.2251(4) 0.9818(3) 0.9237(3) 0.0518(9) Uani 1 1 d . .
O14A O 0.1919(6) 0.9952(3) 0.8304(3) 0.0819(12) Uani 1 1 d . .
C12 C 0.4004(5) 0.7724(3) 1.0598(3) 0.0351(8) Uani 1 1 d . .
H12 H 0.4554 0.7712 1.1287 0.042 Uiso 1 1 calc R U
C14 C 0.2743(5) 0.8761(4) 0.9417(3) 0.0369(9) Uani 1 1 d . .
C13 C 0.3522(5) 0.8735(4) 1.0453(3) 0.0399(9) Uani 1 1 d . .
H13 H 0.3717 0.9386 1.1038 0.048 Uiso 1 1 calc R U
C20 C 0.6239(5) 0.7453(4) 0.7728(4) 0.0500(11) Uani 1 1 d . .
H20A H 0.5808 0.7804 0.8296 0.060 Uiso 1 1 calc R U
H20B H 0.6667 0.8108 0.7338 0.060 Uiso 1 1 calc R U
C15 C 0.2409(4) 0.7789(4) 0.8549(3) 0.0367(9) Uani 1 1 d . .
H15 H 0.1896 0.7830 0.7860 0.044 Uiso 1 1 calc R U
C17 C 0.2316(5) 0.5648(4) 0.7753(3) 0.0392(9) Uani 1 1 d . .
H17A H 0.1563 0.4904 0.7929 0.047 Uiso 1 1 calc R U
H17B H 0.1682 0.5817 0.7125 0.047 Uiso 1 1 calc R U
C19 C 0.4795(6) 0.6373(4) 0.6963(3) 0.0485(11) Uani 1 1 d . .
H19A H 0.4028 0.6708 0.6567 0.058 Uiso 1 1 calc R U
H19B H 0.5252 0.5973 0.6439 0.058 Uiso 1 1 calc R U
C2 C 0.1459(6) 0.2361(4) 0.8015(3) 0.0460(10) Uani 1 1 d . .
O1B O 0.0757(7) 0.2824(6) 0.5706(4) 0.132(2) Uani 1 1 d . .
C23 C 0.8844(5) 0.6121(5) 0.9570(4) 0.0530(11) Uani 1 1 d . .
H23A H 0.9074 0.5596 0.9013 0.080 Uiso 1 1 calc R U
H23B H 0.8626 0.5688 1.0146 0.080 Uiso 1 1 calc R U
H23C H 0.9812 0.6895 0.9849 0.080 Uiso 1 1 calc R U
C21 C 0.7704(5) 0.7105(4) 0.8246(3) 0.0463(10) Uani 1 1 d . .
H21A H 0.7974 0.6591 0.7691 0.056 Uiso 1 1 calc R U
H21B H 0.8700 0.7871 0.8550 0.056 Uiso 1 1 calc R U
O1C O 0.2949(7) 0.3801(7) 0.5069(5) 0.177(3) Uani 1 1 d . .
O1A O 0.1150(8) 0.1897(5) 0.4100(5) 0.152(2) Uani 1 1 d . .
C7 C 0.4289(9) 0.0171(6) 0.6287(5) 0.0846(17) Uani 1 1 d . .
N8 N 0.5543(10) 0.0140(8) 0.6631(6) 0.140(3) Uani 1 1 d . .
O1D O 0.0272(14) 0.3445(10) 0.4162(6) 0.252(5) Uani 1 1 d . .
C6 C 0.2678(9) 0.0228(8) 0.5838(6) 0.117(3) Uani 1 1 d . .
H6A H 0.2020 0.0167 0.6374 0.175 Uiso 1 1 calc R U
H6B H 0.2081 -0.0460 0.5222 0.175 Uiso 1 1 calc R U
H6C H 0.2847 0.1014 0.5616 0.175 Uiso 1 1 calc R U
C3 C -0.0259(6) 0.1426(5) 0.7640(5) 0.0752(16) Uani 1 1 d . .
H3A H -0.0574 0.1030 0.8220 0.113 Uiso 1 1 calc R U
H3B H -0.0304 0.0800 0.7043 0.113 Uiso 1 1 calc R U
H3C H -0.1037 0.1831 0.7409 0.113 Uiso 1 1 calc R U
N2 N 0.6024(5) 0.3955(3) 0.7587(3) 0.0458(8) Uani 1 1 d . .
C4 C 0.6413(6) 0.3651(4) 0.6839(3) 0.0485(10) Uani 1 1 d . .
C5 C 0.6936(9) 0.3288(6) 0.5855(4) 0.093(2) Uani 1 1 d . .
H5A H 0.5966 0.2978 0.5245 0.139 Uiso 1 1 calc R U
H5B H 0.7393 0.2639 0.5936 0.139 Uiso 1 1 calc R U
H5C H 0.7792 0.4011 0.5737 0.139 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'
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
O10 Ni1 N18 91.74(11) . .
O10 Ni1 O10 77.61(10) . 2_667
N18 Ni1 O10 167.04(11) . 2_667
O10 Ni1 N22 89.99(12) . .
N18 Ni1 N22 96.57(13) . .
O10 Ni1 N22 90.85(11) 2_667 .
O10 Ni1 N2 178.33(12) . .
N18 Ni1 N2 88.01(13) . .
O10 Ni1 N2 102.85(11) 2_667 .
N22 Ni1 N2 88.39(14) . .
O10 Ni1 N1 92.96(12) . .
N18 Ni1 N1 84.97(13) . .
O10 Ni1 N1 88.20(11) 2_667 .
N22 Ni1 N1 176.63(12) . .
N2 Ni1 N1 88.67(14) . .
O1D Cl1 O1B 111.7(5) . .
O1D Cl1 O1C 112.7(6) . .
O1B Cl1 O1C 106.4(4) . .
O1D Cl1 O1A 104.8(5) . .
O1B Cl1 O1A 114.0(4) . .
O1C Cl1 O1A 107.3(4) . .
C11 O10 Ni1 123.9(2) . .
C11 O10 Ni1 130.7(2) . 2_667
Ni1 O10 Ni1 102.39(10) . 2_667
C23 N22 C21 109.0(3) . .
C23 N22 Ni1 113.1(3) . .
C21 N22 Ni1 116.9(2) . .
C17 N18 C19 111.9(3) . .
C17 N18 Ni1 110.9(2) . .
C19 N18 Ni1 119.0(3) . .
C2 N1 Ni1 168.9(3) . .
O10 C11 C12 122.1(3) . .
O10 C11 C16 119.7(3) . .
C12 C11 C16 118.2(3) . .
C15 C16 C11 119.8(3) . .
C15 C16 C17 119.6(3) . .
C11 C16 C17 120.6(3) . .
O14B N14A O14A 123.0(4) . .
O14B N14A C14 119.0(4) . .
O14A N14A C14 118.0(4) . .
C13 C12 C11 121.7(3) . .
C15 C14 C13 121.2(3) . .
C15 C14 N14A 118.8(3) . .
C13 C14 N14A 120.0(4) . .
C12 C13 C14 118.7(4) . .
C19 C20 C21 114.2(4) . .
C14 C15 C16 120.4(3) . .
N18 C17 C16 113.3(3) . .
N18 C19 C20 115.7(3) . .
N1 C2 C3 177.0(5) . .
N22 C21 C20 113.4(3) . .
N8 C7 C6 179.2(10) . .
C4 N2 Ni1 164.3(3) . .
N2 C4 C5 178.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O10 2.077(2) .
Ni1 N18 2.081(3) .
Ni1 O10 2.086(2) 2_667
Ni1 N22 2.098(3) .
Ni1 N2 2.104(3) .
Ni1 N1 2.170(4) .
Cl1 O1D 1.314(6) .
Cl1 O1B 1.366(4) .
Cl1 O1C 1.389(5) .
Cl1 O1A 1.392(5) .
O10 C11 1.330(4) .
O10 Ni1 2.085(2) 2_667
N22 C23 1.476(5) .
N22 C21 1.484(5) .
N18 C17 1.476(5) .
N18 C19 1.496(5) .
O14B N14A 1.215(5) .
N1 C2 1.135(5) .
C11 C12 1.398(5) .
C11 C16 1.417(5) .
C16 C15 1.380(5) .
C16 C17 1.507(5) .
N14A O14A 1.224(5) .
N14A C14 1.446(5) .
C12 C13 1.380(5) .
C14 C15 1.375(5) .
C14 C13 1.387(5) .
C20 C19 1.496(6) .
C20 C21 1.512(6) .
C2 C3 1.450(6) .
C7 N8 1.100(8) .
C7 C6 1.423(9) .
N2 C4 1.119(5) .
C4 C5 1.465(6) .
