#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053076.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_7053076
loop_
_publ_author_name
'Casanova, Isabel'
'Sousa-Pedrares, Antonio'
'Viqueira, Joaquin'
'Durán, María L.'
'Romero, Jaime'
'Sousa, Antonio'
'García-Vázquez, José A.'
_publ_section_title
;
 Electrochemical synthesis and structural characterization of homoleptic
 and heteroleptic cobalt, nickel, copper, zinc and cadmium compounds with
 the 2-hydroxy-1,4-naphthoquinone ligand
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2303
_journal_paper_doi               10.1039/c3nj00227f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C30 H18 Co N2 O6'
_chemical_formula_weight         561.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.554(4)
_cell_length_b                   14.761(3)
_cell_length_c                   8.3825(16)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      2.76
_cell_volume                     2419.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1024
_diffrn_reflns_av_sigmaI/netI    0.1463
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6642
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0618
_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)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1049
_reflns_number_total             2095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00227f.txt
_cod_data_source_block           isa0310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7053076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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 0.5000 0.5000 0.3253(2) 0.0448(3) Uani 1 2 d S
O1 O 0.4099(2) 0.5831(3) 0.3131(8) 0.0494(11) Uani 1 1 d .
O2 O 0.4389(2) 0.4277(3) 0.1798(6) 0.0571(15) Uani 1 1 d .
O3 O 0.2090(3) 0.4076(4) 0.0157(9) 0.085(2) Uani 1 1 d .
N1 N 0.4730(3) 0.4201(5) 0.5242(7) 0.0522(18) Uani 1 1 d .
C1 C 0.3620(3) 0.5446(5) 0.2475(8) 0.0393(17) Uani 1 1 d .
C2 C 0.3758(4) 0.4537(5) 0.1669(9) 0.0483(19) Uani 1 1 d .
C3 C 0.3239(4) 0.4161(5) 0.0901(10) 0.058(3) Uani 1 1 d .
H3 H 0.3336 0.3632 0.0342 0.070 Uiso 1 1 calc R
C4 C 0.2564(5) 0.4462(5) 0.0829(15) 0.062(2) Uani 1 1 d .
C5 C 0.1750(4) 0.5704(6) 0.1702(10) 0.064(2) Uani 1 1 d .
H5 H 0.1395 0.5388 0.1218 0.077 Uiso 1 1 calc R
C6 C 0.1620(4) 0.6532(6) 0.2431(10) 0.077(3) Uani 1 1 d .
H6 H 0.1178 0.6763 0.2443 0.093 Uiso 1 1 calc R
C7 C 0.2136(4) 0.7004(4) 0.3124(15) 0.065(2) Uani 1 1 d .
H7 H 0.2045 0.7560 0.3600 0.078 Uiso 1 1 calc R
C8 C 0.2780(3) 0.6677(4) 0.3132(13) 0.0534(18) Uani 1 1 d .
H8 H 0.3130 0.7007 0.3610 0.064 Uiso 1 1 calc R
C9 C 0.2923(4) 0.5832(5) 0.2413(8) 0.050(2) Uani 1 1 d .
C10 C 0.2397(4) 0.5352(5) 0.1694(11) 0.060(2) Uani 1 1 d .
C11 C 0.4849(4) 0.4528(5) 0.6710(10) 0.068(3) Uani 1 1 d .
C12 C 0.4750(4) 0.4049(8) 0.8073(16) 0.101(3) Uani 1 1 d .
H12 H 0.4853 0.4290 0.9070 0.122 Uiso 1 1 calc R
C13 C 0.4491(6) 0.3184(11) 0.7903(19) 0.129(6) Uani 1 1 d .
H13 H 0.4414 0.2830 0.8803 0.154 Uiso 1 1 calc R
C14 C 0.4346(6) 0.2847(8) 0.6437(18) 0.116(5) Uani 1 1 d .
H14 H 0.4166 0.2266 0.6343 0.140 Uiso 1 1 calc R
C15 C 0.4463(4) 0.3357(6) 0.5079(11) 0.080(3) Uani 1 1 d .
H15 H 0.4361 0.3126 0.4075 0.096 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'
O O 0.0106 0.0060 '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'
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
O2 Co1 O2 105.5(3) . 2_665
O2 Co1 N1 157.46(19) . 2_665
O2 Co1 N1 91.9(3) 2_665 2_665
O2 Co1 N1 91.9(3) . .
O2 Co1 N1 157.46(19) 2_665 .
N1 Co1 N1 75.5(4) 2_665 .
O2 Co1 O1 98.9(2) . 2_665
O2 Co1 O1 77.71(19) 2_665 2_665
N1 Co1 O1 98.7(2) 2_665 2_665
N1 Co1 O1 85.6(2) . 2_665
O2 Co1 O1 77.71(19) . .
O2 Co1 O1 98.9(2) 2_665 .
N1 Co1 O1 85.6(2) 2_665 .
N1 Co1 O1 98.7(2) . .
O1 Co1 O1 174.6(4) 2_665 .
C1 O1 Co1 112.6(4) . .
C2 O2 Co1 117.3(4) . .
C11 N1 C15 119.3(7) . .
C11 N1 Co1 118.7(5) . .
C15 N1 Co1 122.0(6) . .
O1 C1 C9 122.8(6) . .
O1 C1 C2 118.1(6) . .
C9 C1 C2 119.1(7) . .
O2 C2 C3 130.2(7) . .
O2 C2 C1 113.1(6) . .
C3 C2 C1 116.7(7) . .
C2 C3 C4 127.8(9) . .
O3 C4 C3 126.0(9) . .
O3 C4 C10 117.0(8) . .
C3 C4 C10 117.0(8) . .
C10 C5 C6 120.4(8) . .
C7 C6 C5 120.3(8) . .
C8 C7 C6 120.8(8) . .
C7 C8 C9 119.9(8) . .
C10 C9 C8 119.3(7) . .
C10 C9 C1 120.1(7) . .
C8 C9 C1 120.5(6) . .
C5 C10 C9 119.3(8) . .
C5 C10 C4 121.7(8) . .
C9 C10 C4 119.0(7) . .
N1 C11 C12 124.0(9) . .
N1 C11 C11 113.5(4) . 2_665
C12 C11 C11 122.4(7) . 2_665
C11 C12 C13 116.6(14) . .
C14 C13 C12 120.6(15) . .
C13 C14 C15 120.8(13) . .
N1 C15 C14 118.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.013(5) .
Co1 O2 2.013(5) 2_665
Co1 N1 2.110(6) 2_665
Co1 N1 2.110(6) .
Co1 O1 2.150(4) 2_665
Co1 O1 2.150(4) .
O1 C1 1.226(7) .
O2 C2 1.298(8) .
O3 C4 1.226(10) .
N1 C11 1.343(9) .
N1 C15 1.358(9) .
C1 C9 1.477(10) .
C1 C2 1.526(9) .
C2 C3 1.324(9) .
C3 C4 1.393(11) .
C4 C10 1.535(11) .
C5 C10 1.367(10) .
C5 C6 1.389(11) .
C6 C7 1.356(10) .
C7 C8 1.349(7) .
C8 C9 1.412(9) .
C9 C10 1.387(9) .
C11 C12 1.357(13) .
C11 C11 1.513(16) 2_665
C12 C13 1.381(15) .
C13 C14 1.356(18) .
C14 C15 1.383(13) .
