#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:56:31 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350265.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_4350265
loop_
_publ_author_name
'Rodríguez, Laura'
'Labisbal, Elena'
'Sousa-Pedrares, Antonio'
'García-Vazquez, José Arturo'
'Romero, Jaime'
'Duran, María Luz'
'Real, José A'
'Sousa, Antonio'
_publ_section_title
;
 Coordination chemistry of amine bis(phenolate) cobalt(II), nickel(II),
 and copper(II) complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7903
_journal_page_last               7914
_journal_paper_doi               10.1021/ic0602594
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H66 Co2 N6 O4'
_chemical_formula_weight         908.93
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 95.410(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.057(6)
_cell_length_b                   11.645(3)
_cell_length_c                   17.383(4)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.24
_cell_volume                     4647(2)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.437
_refine_diff_density_rms         '0.055 [Ni2L2(H2O)].H2O'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0582
_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)+(0.0419P)²+4.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3619
_reflns_number_total             4791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602594si20060215_034918.cif
_cod_data_source_block           l108
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4646.6(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.442352(12) 0.19925(3) 0.292173(16) 0.03429(10) Uani 1 1 d .
O1 O 0.41478(7) 0.33253(13) 0.34364(9) 0.0431(4) Uani 1 1 d .
O2 O 0.46801(6) 0.20751(14) 0.18617(8) 0.0410(4) Uani 1 1 d .
N1 N 0.35360(8) 0.15666(16) 0.24499(11) 0.0390(4) Uani 1 1 d .
N2 N 0.43235(9) 0.04537(17) 0.35865(11) 0.0463(5) Uani 1 1 d .
C1 C 0.36148(10) 0.34535(19) 0.36643(14) 0.0400(5) Uani 1 1 d .
C2 C 0.31132(10) 0.3127(2) 0.32051(14) 0.0420(5) Uani 1 1 d .
C3 C 0.25721(11) 0.3259(2) 0.34908(16) 0.0489(6) Uani 1 1 d .
H3 H 0.2241 0.3028 0.3184 0.059 Uiso 1 1 calc R
C4 C 0.25070(12) 0.3720(2) 0.42137(16) 0.0509(7) Uani 1 1 d .
C5 C 0.30028(13) 0.4064(2) 0.46642(15) 0.0516(6) Uani 1 1 d .
C6 C 0.35443(11) 0.3920(2) 0.43936(14) 0.0466(6) Uani 1 1 d .
H6 H 0.3874 0.4142 0.4708 0.056 Uiso 1 1 calc R
C7 C 0.19100(13) 0.3766(3) 0.45095(19) 0.0691(9) Uani 1 1 d .
H7A H 0.1623 0.3501 0.4114 0.104 Uiso 1 1 calc R
H7B H 0.1823 0.4542 0.4645 0.104 Uiso 1 1 calc R
H7C H 0.1906 0.3284 0.4957 0.104 Uiso 1 1 calc R
C8 C 0.29666(16) 0.4578(3) 0.54573(17) 0.0757(9) Uani 1 1 d .
H8A H 0.3352 0.4756 0.5685 0.114 Uiso 1 1 calc R
H8B H 0.2787 0.4037 0.5778 0.114 Uiso 1 1 calc R
H8C H 0.2738 0.5267 0.5412 0.114 Uiso 1 1 calc R
C9 C 0.31565(10) 0.2603(2) 0.24221(14) 0.0447(6) Uani 1 1 d .
H9A H 0.2769 0.2394 0.2199 0.054 Uiso 1 1 calc R
H9B H 0.3310 0.3171 0.2087 0.054 Uiso 1 1 calc R
C10 C 0.35387(10) 0.1083(2) 0.16607(13) 0.0463(6) Uani 1 1 d .
H10A H 0.3142 0.0881 0.1474 0.056 Uiso 1 1 calc R
H10B H 0.3765 0.0380 0.1693 0.056 Uiso 1 1 calc R
C11 C 0.43516(10) 0.2276(2) 0.11926(13) 0.0383(5) Uani 1 1 d .
C12 C 0.37800(10) 0.1860(2) 0.10752(13) 0.0405(5) Uani 1 1 d .
C13 C 0.34588(11) 0.2107(2) 0.03792(14) 0.0460(6) Uani 1 1 d .
H13 H 0.3074 0.1857 0.0309 0.055 Uiso 1 1 calc R
C14 C 0.36802(11) 0.2708(2) -0.02155(14) 0.0479(6) Uani 1 1 d .
C15 C 0.42581(11) 0.3093(2) -0.01032(13) 0.0448(5) Uani 1 1 d .
C16 C 0.45777(10) 0.2885(2) 0.06007(13) 0.0421(5) Uani 1 1 d .
H16 H 0.4957 0.3163 0.0679 0.051 Uiso 1 1 calc R
C17 C 0.33007(14) 0.2948(2) -0.09556(16) 0.0632(8) Uani 1 1 d .
H17A H 0.2922 0.2618 -0.0924 0.095 Uiso 1 1 calc R
H17B H 0.3475 0.2614 -0.1383 0.095 Uiso 1 1 calc R
H17C H 0.3264 0.3762 -0.1030 0.095 Uiso 1 1 calc R
C18 C 0.45482(13) 0.3702(3) -0.07317(15) 0.0615(7) Uani 1 1 d .
H18A H 0.4941 0.3896 -0.0544 0.092 Uiso 1 1 calc R
H18B H 0.4336 0.4390 -0.0877 0.092 Uiso 1 1 calc R
H18C H 0.4552 0.3206 -0.1173 0.092 Uiso 1 1 calc R
C19 C 0.33229(11) 0.0685(2) 0.29698(16) 0.0520(6) Uani 1 1 d .
H19A H 0.3000 0.0271 0.2701 0.062 Uiso 1 1 calc R
H19B H 0.3183 0.1056 0.3417 0.062 Uiso 1 1 calc R
C20 C 0.38030(12) -0.0148(2) 0.32317(16) 0.0566(7) Uani 1 1 d .
H20A H 0.3664 -0.0678 0.3603 0.068 Uiso 1 1 calc R
H20B H 0.3906 -0.0590 0.2792 0.068 Uiso 1 1 calc R
C21 C 0.42426(13) 0.0813(2) 0.43837(14) 0.0590(7) Uani 1 1 d .
H21A H 0.4585 0.1210 0.4601 0.088 Uiso 1 1 calc R
H21B H 0.4179 0.0148 0.4691 0.088 Uiso 1 1 calc R
H21C H 0.3912 0.1315 0.4378 0.088 Uiso 1 1 calc R
C22 C 0.48277(14) -0.0340(3) 0.36254(18) 0.0690(8) Uani 1 1 d .
H22A H 0.5168 0.0049 0.3855 0.104 Uiso 1 1 calc R
H22B H 0.4892 -0.0586 0.3113 0.104 Uiso 1 1 calc R
H22C H 0.4749 -0.0996 0.3933 0.104 Uiso 1 1 calc R
N1S N 0.4183(2) 0.2595(4) -0.2964(3) 0.1374(16) Uani 1 1 d .
C1S C 0.4191(2) 0.3543(5) -0.2947(2) 0.1034(14) Uani 1 1 d .
C2S C 0.4230(3) 0.4771(5) -0.2942(3) 0.186(3) Uani 1 1 d .
H2S1 H 0.4557 0.5006 -0.2594 0.279 Uiso 1 1 calc R
H2S2 H 0.3879 0.5090 -0.2775 0.279 Uiso 1 1 calc R
H2S3 H 0.4281 0.5040 -0.3454 0.279 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'
O O 0.0106 0.0060 '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
O1 Co1 O2 122.03(7) . .
O1 Co1 O2 104.21(7) . 2_655
O2 Co1 O2 77.70(7) . 2_655
O1 Co1 N2 111.31(7) . .
O2 Co1 N2 126.34(7) . .
O2 Co1 N2 95.55(7) 2_655 .
O1 Co1 N1 91.08(7) . .
O2 Co1 N1 90.75(7) . .
O2 Co1 N1 164.15(7) 2_655 .
N2 Co1 N1 82.47(8) . .
O1 Co1 Co1 123.00(5) . 2_655
O2 Co1 Co1 39.87(4) . 2_655
O2 Co1 Co1 38.09(4) 2_655 2_655
N2 Co1 Co1 112.74(5) . 2_655
N1 Co1 Co1 128.68(5) . 2_655
C1 O1 Co1 125.49(14) . .
C11 O2 Co1 128.01(13) . .
C11 O2 Co1 129.50(13) . 2_655
Co1 O2 Co1 102.04(7) . 2_655
C19 N1 C10 109.36(19) . .
C19 N1 C9 110.71(18) . .
C10 N1 C9 109.34(18) . .
C19 N1 Co1 106.29(14) . .
C10 N1 Co1 110.32(13) . .
C9 N1 Co1 110.77(14) . .
C20 N2 C21 111.0(2) . .
C20 N2 C22 109.1(2) . .
C21 N2 C22 107.6(2) . .
C20 N2 Co1 107.15(15) . .
C21 N2 Co1 107.27(15) . .
C22 N2 Co1 114.80(15) . .
O1 C1 C2 122.5(2) . .
O1 C1 C6 120.0(2) . .
C2 C1 C6 117.5(2) . .
C3 C2 C1 119.2(2) . .
C3 C2 C9 120.4(2) . .
C1 C2 C9 120.4(2) . .
C4 C3 C2 122.8(3) . .
C5 C4 C3 118.1(2) . .
C5 C4 C7 121.8(3) . .
C3 C4 C7 120.0(3) . .
C4 C5 C6 119.7(2) . .
C4 C5 C8 121.1(3) . .
C6 C5 C8 119.1(3) . .
C5 C6 C1 122.6(3) . .
N1 C9 C2 112.85(19) . .
N1 C10 C12 115.52(19) . .
O2 C11 C16 120.5(2) . .
O2 C11 C12 120.7(2) . .
C16 C11 C12 118.8(2) . .
C13 C12 C11 118.2(2) . .
C13 C12 C10 120.8(2) . .
C11 C12 C10 120.8(2) . .
C14 C13 C12 123.5(2) . .
C13 C14 C15 118.0(2) . .
C13 C14 C17 120.3(2) . .
C15 C14 C17 121.7(3) . .
C16 C15 C14 119.0(2) . .
C16 C15 C18 119.0(2) . .
C14 C15 C18 122.0(2) . .
C15 C16 C11 122.4(2) . .
N1 C19 C20 110.7(2) . .
N2 C20 C19 111.5(2) . .
N1S C1S C2S 176.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9289(16) .
Co1 O2 1.9900(15) .
Co1 O2 2.0678(16) 2_655
Co1 N2 2.156(2) .
Co1 N1 2.1885(19) .
Co1 Co1 3.1547(8) 2_655
O1 C1 1.335(3) .
O2 C11 1.347(3) .
O2 Co1 2.0678(16) 2_655
N1 C19 1.482(3) .
N1 C10 1.484(3) .
N1 C9 1.489(3) .
N2 C20 1.474(3) .
N2 C21 1.476(3) .
N2 C22 1.482(3) .
C1 C2 1.395(3) .
C1 C6 1.403(3) .
C2 C3 1.394(3) .
C2 C9 1.504(3) .
C3 C4 1.388(4) .
C4 C5 1.383(4) .
C4 C7 1.515(3) .
C5 C6 1.385(3) .
C5 C8 1.512(4) .
C10 C12 1.507(3) .
C11 C16 1.391(3) .
C11 C12 1.401(3) .
C12 C13 1.388(3) .
C13 C14 1.385(4) .
C14 C15 1.402(4) .
C14 C17 1.512(3) .
C15 C16 1.389(3) .
C15 C18 1.510(4) .
C19 C20 1.509(4) .
N1S C1S 1.105(6) .
C1S C2S 1.432(7) .
