#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:32:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053077.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_7053077
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 Cd N2 O6'
_chemical_formula_weight         614.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2b'
_symmetry_space_group_name_H-M   'P b n n'
_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                   9.2002(3)
_cell_length_b                   16.3387(5)
_cell_length_c                   16.4478(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2472.42(13)
_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 0.997
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17071
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0283
_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)+(0.0379P)²+0.7092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2485
_reflns_number_total             3063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00227f.txt
_cod_data_source_block           cdl2
_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               7053077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y-1/2, z'
'x-1/2, -y, 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
Cd1 Cd 0.2500 0.025431(11) 0.7500 0.04115(8) Uani 1 2 d S
O1 O 0.47996(15) -0.02048(9) 0.69692(9) 0.0518(4) Uani 1 1 d .
O2 O 0.21011(14) -0.04748(9) 0.63952(9) 0.0471(3) Uani 1 1 d .
O3 O 0.4227(2) -0.17956(15) 0.41579(11) 0.0878(6) Uani 1 1 d .
N1 N 0.38797(16) 0.14058(9) 0.77713(10) 0.0386(3) Uani 1 1 d .
C1 C 0.46849(18) -0.05334(10) 0.63006(12) 0.0373(4) Uani 1 1 d .
C2 C 0.31873(18) -0.07278(11) 0.59729(12) 0.0393(4) Uani 1 1 d .
C3 C 0.3100(2) -0.11682(14) 0.52740(13) 0.0517(5) Uani 1 1 d .
H3 H 0.2181 -0.1313 0.5086 0.062 Uiso 1 1 calc R
C4 C 0.4337(2) -0.14230(15) 0.48079(13) 0.0546(5) Uani 1 1 d .
C5 C 0.7049(3) -0.14298(19) 0.46832(15) 0.0660(7) Uani 1 1 d .
H5 H 0.6961 -0.1736 0.4209 0.079 Uiso 1 1 calc R
C6 C 0.8410(3) -0.12017(19) 0.49586(16) 0.0733(7) Uani 1 1 d .
H6 H 0.9230 -0.1359 0.4667 0.088 Uiso 1 1 calc R
C7 C 0.8569(2) -0.07479(18) 0.56544(15) 0.0648(6) Uani 1 1 d .
H7 H 0.9489 -0.0589 0.5827 0.078 Uiso 1 1 calc R
C8 C 0.7354(2) -0.05289(16) 0.60967(15) 0.0514(5) Uani 1 1 d .
H8 H 0.7455 -0.0227 0.6572 0.062 Uiso 1 1 calc R
C9 C 0.59786(19) -0.07596(12) 0.58315(11) 0.0400(4) Uani 1 1 d .
C10 C 0.5819(2) -0.12046(13) 0.51106(12) 0.0465(4) Uani 1 1 d .
C11 C 0.32754(19) 0.21375(11) 0.76348(10) 0.0356(4) Uani 1 1 d .
C12 C 0.4063(3) 0.28493(13) 0.77428(15) 0.0552(5) Uani 1 1 d .
H12 H 0.3645 0.3354 0.7628 0.066 Uiso 1 1 calc R
C13 C 0.5476(3) 0.28041(15) 0.80227(16) 0.0636(6) Uani 1 1 d .
H13 H 0.6010 0.3280 0.8107 0.076 Uiso 1 1 calc R
C14 C 0.6081(2) 0.20586(14) 0.81739(13) 0.0537(5) Uani 1 1 d .
H14 H 0.7028 0.2016 0.8368 0.064 Uiso 1 1 calc R
C15 C 0.5259(2) 0.13721(13) 0.80324(13) 0.0488(5) Uani 1 1 d .
H15 H 0.5676 0.0862 0.8122 0.059 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O2 114.55(8) . 4_556
O2 Cd1 N1 133.64(5) . .
O2 Cd1 N1 100.91(6) 4_556 .
O2 Cd1 N1 100.91(6) . 4_556
O2 Cd1 N1 133.64(5) 4_556 4_556
N1 Cd1 N1 71.14(8) . 4_556
O2 Cd1 O1 89.10(5) . 4_556
O2 Cd1 O1 71.28(5) 4_556 4_556
N1 Cd1 O1 131.72(5) . 4_556
N1 Cd1 O1 80.86(5) 4_556 4_556
O2 Cd1 O1 71.28(5) . .
O2 Cd1 O1 89.10(5) 4_556 .
N1 Cd1 O1 80.86(5) . .
N1 Cd1 O1 131.72(5) 4_556 .
O1 Cd1 O1 143.71(7) 4_556 .
C1 O1 Cd1 112.65(12) . .
C2 O2 Cd1 119.35(12) . .
C11 N1 C15 118.94(16) . .
C11 N1 Cd1 117.81(12) . .
C15 N1 Cd1 123.21(13) . .
O1 C1 C9 120.77(16) . .
O1 C1 C2 119.27(16) . .
C9 C1 C2 119.93(16) . .
O2 C2 C3 125.55(17) . .
O2 C2 C1 116.61(17) . .
C3 C2 C1 117.82(17) . .
C2 C3 C4 123.96(18) . .
O3 C4 C3 122.7(2) . .
O3 C4 C10 118.8(2) . .
C3 C4 C10 118.48(19) . .
C10 C5 C6 120.2(2) . .
C7 C6 C5 121.1(2) . .
C6 C7 C8 119.5(2) . .
C7 C8 C9 120.1(2) . .
C8 C9 C10 120.17(18) . .
C8 C9 C1 120.36(18) . .
C10 C9 C1 119.46(16) . .
C5 C10 C9 118.91(19) . .
C5 C10 C4 120.9(2) . .
C9 C10 C4 120.17(18) . .
N1 C11 C12 120.85(18) . .
N1 C11 C11 116.54(10) . 4_556
C12 C11 C11 122.61(12) . 4_556
C13 C12 C11 119.4(2) . .
C14 C13 C12 119.6(2) . .
C13 C14 C15 118.29(19) . .
N1 C15 C14 122.84(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2036(15) .
Cd1 O2 2.2036(15) 4_556
Cd1 N1 2.3130(15) .
Cd1 N1 2.3130(15) 4_556
Cd1 O1 2.4085(14) 4_556
Cd1 O1 2.4085(14) .
O1 C1 1.228(2) .
O2 C2 1.285(2) .
O3 C4 1.235(3) .
N1 C11 1.337(2) .
N1 C15 1.341(2) .
C1 C9 1.466(2) .
C1 C2 1.513(2) .
C2 C3 1.359(3) .
C3 C4 1.435(3) .
C4 C10 1.494(3) .
C5 C10 1.382(3) .
C5 C6 1.383(4) .
C6 C7 1.372(4) .
C7 C8 1.381(3) .
C8 C9 1.390(3) .
C9 C10 1.399(3) .
C11 C12 1.382(3) .
C11 C11 1.494(4) 4_556
C12 C13 1.381(3) .
C13 C14 1.362(3) .
C14 C15 1.373(3) .
