#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:29:19 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/52/7055292.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_7055292
loop_
_publ_author_name
'Santos, Carina'
'Gómez, Margarita'
'Álvarez, Eleuterio'
'Ngoune, Jean'
'Marchetti, Fabio'
'Pettinari, Riccardo'
'Pettinari, Claudio'
_publ_section_title
;
 Group 9 and 10 complexes with the bidentate di(1H-indazol-1-yl)methane
 and di(2H-indazol-2-yl)methane ligands: synthesis and structural
 characterization
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5695
_journal_paper_doi               10.1039/C5NJ03135D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 Cl2 Co N8'
_chemical_formula_sum            'C30 H24 Cl2 Co N8'
_chemical_formula_weight         626.40
_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
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9080(8)
_cell_length_b                   10.6498(10)
_cell_length_c                   14.8620(15)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.76
_cell_volume                     1399.7(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16755
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0342
_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)+(0.0488P)²+0.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3535
_reflns_number_total             4249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03135d1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7055292--7055297.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055292
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
Co1 Co 0.0000 0.5000 0.0000 0.01813(8) Uani 1 2 d SU
Cl1 Cl -0.09121(4) 0.57409(3) 0.13884(2) 0.02633(9) Uani 1 1 d U
N1 N -0.04366(13) 0.23674(10) 0.08377(8) 0.0217(2) Uani 1 1 d U
N2 N -0.09551(13) 0.31662(11) 0.01483(8) 0.0217(2) Uani 1 1 d U
N3 N 0.19625(13) 0.32727(11) 0.13738(8) 0.0217(2) Uani 1 1 d U
N4 N 0.20094(13) 0.42521(11) 0.07818(8) 0.0215(2) Uani 1 1 d U
C1 C -0.19084(17) 0.25161(14) -0.04187(10) 0.0268(3) Uani 1 1 d U
H1 H -0.2417 0.2839 -0.0969 0.032 Uiso 1 1 calc R
C2 C -0.20763(17) 0.12767(13) -0.01030(10) 0.0259(3) Uani 1 1 d U
C3 C -0.2963(2) 0.02245(16) -0.04025(12) 0.0371(4) Uani 1 1 d U
H3 H -0.3641 0.0252 -0.0947 0.045 Uiso 1 1 calc R
C4 C -0.2810(2) -0.08399(16) 0.01218(13) 0.0413(4) Uani 1 1 d U
H4 H -0.3402 -0.1557 -0.0062 0.050 Uiso 1 1 calc R
C5 C -0.1795(2) -0.08960(15) 0.09274(13) 0.0396(4) Uani 1 1 d U
H5 H -0.1709 -0.1656 0.1264 0.048 Uiso 1 1 calc R
C6 C -0.0927(2) 0.01173(14) 0.12379(12) 0.0320(3) Uani 1 1 d U
H6 H -0.0248 0.0079 0.1781 0.038 Uiso 1 1 calc R
C7 C -0.10970(16) 0.12104(13) 0.07105(9) 0.0226(3) Uani 1 1 d U
C8 C 0.34554(16) 0.44754(14) 0.07244(9) 0.0240(3) Uani 1 1 d U
H8 H 0.3816 0.5103 0.0350 0.029 Uiso 1 1 calc R
C9 C 0.43965(16) 0.36576(13) 0.12946(9) 0.0229(3) Uani 1 1 d U
C10 C 0.59731(17) 0.34951(16) 0.15136(10) 0.0301(3) Uani 1 1 d U
H10 H 0.6674 0.4026 0.1265 0.036 Uiso 1 1 calc R
C11 C 0.64509(17) 0.25434(18) 0.20978(11) 0.0348(4) Uani 1 1 d U
H11 H 0.7505 0.2413 0.2255 0.042 Uiso 1 1 calc R
C12 C 0.54209(18) 0.17519(17) 0.24713(11) 0.0338(3) Uani 1 1 d U
H12 H 0.5802 0.1084 0.2857 0.041 Uiso 1 1 calc R
C13 C 0.38819(17) 0.19128(15) 0.22975(10) 0.0283(3) Uani 1 1 d U
H13 H 0.3193 0.1394 0.2568 0.034 Uiso 1 1 calc R
C14 C 0.33883(15) 0.28857(13) 0.16990(9) 0.0216(3) Uani 1 1 d U
C15 C 0.05224(15) 0.28446(13) 0.16174(9) 0.0214(3) Uani 1 1 d U
H15A H 0.0696 0.2174 0.2080 0.026 Uiso 1 1 calc R
H15B H 0.0005 0.3550 0.1886 0.026 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N2 Co1 N2 180.00(6) 3_565 .
N2 Co1 N4 85.57(4) 3_565 3_565
N2 Co1 N4 94.43(4) . 3_565
N2 Co1 N4 94.43(4) 3_565 .
N2 Co1 N4 85.57(4) . .
N4 Co1 N4 180.00(8) 3_565 .
N2 Co1 Cl1 91.78(3) 3_565 3_565
N2 Co1 Cl1 88.22(3) . 3_565
N4 Co1 Cl1 90.17(3) 3_565 3_565
N4 Co1 Cl1 89.83(3) . 3_565
N2 Co1 Cl1 88.22(3) 3_565 .
N2 Co1 Cl1 91.78(3) . .
N4 Co1 Cl1 89.83(3) 3_565 .
N4 Co1 Cl1 90.17(3) . .
Cl1 Co1 Cl1 180.000(15) 3_565 .
N2 N1 C7 110.82(11) . .
N2 N1 C15 119.67(10) . .
C7 N1 C15 129.02(12) . .
C1 N2 N1 106.59(11) . .
C1 N2 Co1 130.03(10) . .
N1 N2 Co1 122.60(8) . .
C14 N3 N4 110.99(11) . .
C14 N3 C15 129.06(12) . .
N4 N3 C15 119.81(11) . .
C8 N4 N3 106.48(11) . .
C8 N4 Co1 130.38(9) . .
N3 N4 Co1 122.56(9) . .
N2 C1 C2 111.32(13) . .
N2 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
C7 C2 C3 119.83(14) . .
C7 C2 C1 104.64(12) . .
C3 C2 C1 135.51(15) . .
C4 C3 C2 117.55(16) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C3 C4 C5 121.74(15) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 121.89(15) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 116.47(15) . .
C5 C6 H6 121.8 . .
C7 C6 H6 121.8 . .
N1 C7 C6 130.90(14) . .
N1 C7 C2 106.60(12) . .
C6 C7 C2 122.49(13) . .
N4 C8 C9 111.20(12) . .
N4 C8 H8 124.4 . .
C9 C8 H8 124.4 . .
C14 C9 C10 119.90(13) . .
C14 C9 C8 104.64(12) . .
C10 C9 C8 135.46(13) . .
C11 C10 C9 117.47(14) . .
C11 C10 H10 121.3 . .
C9 C10 H10 121.3 . .
C10 C11 C12 121.71(14) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 122.24(14) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 116.17(14) . .
C12 C13 H13 121.9 . .
C14 C13 H13 121.9 . .
N3 C14 C13 130.88(13) . .
N3 C14 C9 106.67(12) . .
C13 C14 C9 122.43(13) . .
N1 C15 N3 111.48(11) . .
N1 C15 H15A 109.3 . .
N3 C15 H15A 109.3 . .
N1 C15 H15B 109.3 . .
N3 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.1521(12) 3_565
Co1 N2 2.1521(12) .
Co1 N4 2.1653(12) 3_565
Co1 N4 2.1653(12) .
Co1 Cl1 2.4379(4) 3_565
Co1 Cl1 2.4379(4) .
N1 N2 1.3686(15) .
N1 C7 1.3687(17) .
N1 C15 1.4466(17) .
N2 C1 1.3186(18) .
N3 C14 1.3672(17) .
N3 N4 1.3685(15) .
N3 C15 1.4478(17) .
N4 C8 1.3227(18) .
C1 C2 1.415(2) .
C1 H1 0.9500 .
C2 C7 1.405(2) .
C2 C3 1.412(2) .
C3 C4 1.373(3) .
C3 H3 0.9500 .
C4 C5 1.412(3) .
C4 H4 0.9500 .
C5 C6 1.375(2) .
C5 H5 0.9500 .
C6 C7 1.401(2) .
C6 H6 0.9500 .
C8 C9 1.417(2) .
C8 H8 0.9500 .
C9 C14 1.4048(19) .
C9 C10 1.414(2) .
C10 C11 1.369(2) .
C10 H10 0.9500 .
C11 C12 1.408(2) .
C11 H11 0.9500 .
C12 C13 1.375(2) .
C12 H12 0.9500 .
C13 C14 1.401(2) .
C13 H13 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
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
_geom_torsion_site_symmetry_1
C7 N1 N2 C1 -1.27(16) .
C15 N1 N2 C1 -173.87(12) .
C7 N1 N2 Co1 -172.09(9) .
C15 N1 N2 Co1 15.31(16) .
N4 Co1 N2 C1 34.80(13) 3_565
N4 Co1 N2 C1 -145.20(13) .
Cl1 Co1 N2 C1 -55.24(13) 3_565
Cl1 Co1 N2 C1 124.76(13) .
N4 Co1 N2 N1 -156.73(10) 3_565
N4 Co1 N2 N1 23.27(10) .
Cl1 Co1 N2 N1 113.24(10) 3_565
Cl1 Co1 N2 N1 -66.76(10) .
C14 N3 N4 C8 0.67(15) .
C15 N3 N4 C8 176.82(12) .
C14 N3 N4 Co1 172.84(9) .
C15 N3 N4 Co1 -11.01(16) .
N2 Co1 N4 C8 -35.29(13) 3_565
N2 Co1 N4 C8 144.71(13) .
Cl1 Co1 N4 C8 56.48(13) 3_565
Cl1 Co1 N4 C8 -123.52(13) .
N2 Co1 N4 N3 154.58(10) 3_565
N2 Co1 N4 N3 -25.42(10) .
Cl1 Co1 N4 N3 -113.65(10) 3_565
Cl1 Co1 N4 N3 66.35(10) .
N1 N2 C1 C2 1.69(17) .
Co1 N2 C1 C2 171.57(10) .
N2 C1 C2 C7 -1.46(17) .
N2 C1 C2 C3 176.87(18) .
C7 C2 C3 C4 -0.7(3) .
C1 C2 C3 C4 -178.86(19) .
C2 C3 C4 C5 -0.6(3) .
C3 C4 C5 C6 1.2(3) .
C4 C5 C6 C7 -0.3(3) .
N2 N1 C7 C6 -179.30(16) .
C15 N1 C7 C6 -7.6(3) .
N2 N1 C7 C2 0.36(16) .
C15 N1 C7 C2 172.09(13) .
C5 C6 C7 N1 178.48(16) .
C5 C6 C7 C2 -1.1(2) .
C3 C2 C7 N1 -178.03(14) .
C1 C2 C7 N1 0.62(16) .
C3 C2 C7 C6 1.7(2) .
C1 C2 C7 C6 -179.68(15) .
N3 N4 C8 C9 -1.12(16) .
Co1 N4 C8 C9 -172.45(9) .
N4 C8 C9 C14 1.14(16) .
N4 C8 C9 C10 -178.35(16) .
C14 C9 C10 C11 2.3(2) .
C8 C9 C10 C11 -178.28(17) .
C9 C10 C11 C12 -0.1(2) .
C10 C11 C12 C13 -2.3(3) .
C11 C12 C13 C14 2.2(3) .
N4 N3 C14 C13 -178.55(14) .
C15 N3 C14 C13 5.8(3) .
N4 N3 C14 C9 0.04(15) .
C15 N3 C14 C9 -175.66(13) .
C12 C13 C14 N3 178.48(15) .
C12 C13 C14 C9 0.1(2) .
C10 C9 C14 N3 178.91(13) .
C8 C9 C14 N3 -0.68(15) .
C10 C9 C14 C13 -2.4(2) .
C8 C9 C14 C13 178.05(14) .
N2 N1 C15 N3 -65.55(16) .
C7 N1 C15 N3 123.36(14) .
C14 N3 C15 N1 -121.79(15) .
N4 N3 C15 N1 62.84(16) .
