#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:25:18 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702675.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_7702675
loop_
_publ_author_name
'Aguilar-Martínez, Martha'
'Saloma-Aguilar, Ricardo'
'Macías-Ruvalcaba, Norma'
'Cetina-Rosado, Raúl'
'Navarrete-Vázquez, Agustina'
'Gómez-Vidales, Virginia'
'Zentella-Dehesa, Arturo'
'Toscano, Rubén A.'
'Hernández-Ortega, Simón'
'Fernández-G., Juan M.'
_publ_section_title
;
 Synthesis, crystal structures, spectroscopic and electrochemical
 properties of homologous series of copper(II) complexes of Schiff bases
 derived from cycloalkylamines
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2346
_journal_paper_doi               10.1039/b104892a
_journal_year                    2001
_chemical_formula_sum            'C36 H40 Cu N2 O2'
_chemical_formula_weight         596.24
_chemical_name_common            Cu-1,2-N-Cycloheptyl
_chemical_name_systematic
; 
bis-{(cycloheptyl)[2-oxo-1H-naphth-1-ylidene)methyl]-aminato}copper(II) (5)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.037(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.239(1)
_cell_length_b                   9.140(1)
_cell_length_c                   17.190(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     1443.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Siemens P4/PC diffractometer'
_diffrn_measurement_method       θ:2θ
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0414
_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)+(0.0488P)²+0.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1899
_reflns_number_total             2541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104892a.txt
_cod_data_source_block           f785
_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/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.5478P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.5478P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7702675
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_calc_flag
_atom_site_refinement_flags
Cu Cu 0.0000 0.0000 0.0000 0.03699(17) Uani 1 d S
O1 O 0.1603(2) 0.1268(3) -0.00859(14) 0.0510(6) Uani 1 d .
N1 N -0.1139(3) 0.1076(3) -0.08739(14) 0.0342(5) Uani 1 d .
C1 C 0.0417(3) 0.3257(3) -0.07999(17) 0.0344(6) Uani 1 d .
C2 C 0.1571(3) 0.2625(4) -0.03158(18) 0.0410(7) Uani 1 d .
C3 C 0.2805(4) 0.3525(5) -0.0060(2) 0.0544(10) Uani 1 d .
H3 H 0.3611 0.3105 0.0262 0.065 Uiso 1 d R
C4 C 0.2856(3) 0.4942(5) -0.02611(18) 0.0510(8) Uani 1 d .
H4 H 0.3692 0.5510 -0.0070 0.061 Uiso 1 d R
C5 C 0.1788(4) 0.7114(4) -0.0965(2) 0.0474(8) Uani 1 d .
H5 H 0.2621 0.7684 -0.0770 0.057 Uiso 1 d R
C6 C 0.0710(4) 0.7760(4) -0.1447(2) 0.0547(9) Uani 1 d .
H6 H 0.0781 0.8770 -0.1591 0.066 Uiso 1 d R
C7 C -0.0503(4) 0.6929(4) -0.1732(3) 0.0566(10) Uani 1 d .
H7 H -0.1263 0.7371 -0.2077 0.068 Uiso 1 d R
C8 C -0.0618(4) 0.5497(4) -0.1520(2) 0.0477(8) Uani 1 d .
H8 H -0.1476 0.4961 -0.1712 0.057 Uiso 1 d R
C9 C 0.0482(3) 0.4775(3) -0.10272(16) 0.0351(7) Uani 1 d .
C10 C 0.1715(3) 0.5628(4) -0.07476(18) 0.0411(7) Uani 1 d .
C11 C -0.0828(3) 0.2379(3) -0.10847(17) 0.0351(7) Uani 1 d .
H11 H -0.1503 0.2820 -0.1479 0.042 Uiso 1 d R
C12 C -0.2483(3) 0.0408(3) -0.12841(16) 0.0359(7) Uani 1 d .
H12 H -0.2453 -0.0611 -0.1148 0.043 Uiso 1 d R
C13 C -0.2522(4) 0.0479(4) -0.21694(18) 0.0512(9) Uani 1 d .
H13A H -0.1601 0.0151 -0.2315 0.061 Uiso 1 d R
H13B H -0.2645 0.1480 -0.2333 0.061 Uiso 1 d R
C14 C -0.3717(4) -0.0435(4) -0.2606(2) 0.0546(9) Uani 1 d .
H14A H -0.3756 -0.1362 -0.2346 0.065 Uiso 1 d R
H14B H -0.3460 -0.0622 -0.3123 0.065 Uiso 1 d R
C15 C -0.5202(5) 0.0240(7) -0.2670(3) 0.0856(16) Uani 1 d .
H15A H -0.5809 -0.0330 -0.3043 0.103 Uiso 1 d R
H15B H -0.5130 0.1199 -0.2891 0.103 Uiso 1 d R
C16 C -0.5987(4) 0.0363(6) -0.1963(3) 0.0815(16) Uani 1 d .
H16A H -0.6791 -0.0308 -0.2019 0.098 Uiso 1 d R
H16B H -0.6394 0.1330 -0.1972 0.098 Uiso 1 d R
C17 C -0.5212(4) 0.0155(6) -0.1160(2) 0.0617(10) Uani 1 d .
H17A H -0.4978 -0.0865 -0.1102 0.074 Uiso 1 d R
H17B H -0.5870 0.0390 -0.0782 0.074 Uiso 1 d R
C18 C -0.3812(4) 0.1030(5) -0.0961(3) 0.0637(11) Uani 1 d .
H18A H -0.3969 0.2004 -0.1160 0.076 Uiso 1 d R
H18B H -0.3622 0.1100 -0.0402 0.076 Uiso 1 d 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'
Cu Cu 0.3201 1.2651 '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 Cu O1 180.0 . 3
O1 Cu N1 89.68(9) . .
O1 Cu N1 90.32(9) 3 .
O1 Cu N1 90.32(9) . 3
O1 Cu N1 89.68(9) 3 3
N1 Cu N1 180.0 . 3
C2 O1 Cu 127.8(2) . .
C11 N1 C12 116.4(2) . .
C11 N1 Cu 123.49(19) . .
C12 N1 Cu 119.98(19) . .
C2 C1 C9 120.3(3) . .
C2 C1 C11 120.0(3) . .
C9 C1 C11 119.7(3) . .
O1 C2 C1 124.3(3) . .
O1 C2 C3 117.4(3) . .
C1 C2 C3 118.3(3) . .
C4 C3 C2 121.4(3) . .
C3 C4 C10 122.2(3) . .
C6 C5 C10 121.7(3) . .
C5 C6 C7 119.0(3) . .
C8 C7 C6 120.6(4) . .
C7 C8 C9 122.3(3) . .
C8 C9 C10 116.5(3) . .
C8 C9 C1 124.1(3) . .
C10 C9 C1 119.4(3) . .
C5 C10 C4 121.8(3) . .
C5 C10 C9 119.8(3) . .
C4 C10 C9 118.4(3) . .
N1 C11 C1 127.7(3) . .
N1 C12 C18 109.9(3) . .
N1 C12 C13 112.7(2) . .
C18 C12 C13 114.7(3) . .
C14 C13 C12 114.3(3) . .
C15 C14 C13 114.9(4) . .
C16 C15 C14 119.6(3) . .
C15 C16 C17 121.1(3) . .
C16 C17 C18 116.8(4) . .
C12 C18 C17 114.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1 1.898(2) .
Cu O1 1.898(2) 3
Cu N1 2.000(2) .
Cu N1 2.000(2) 3
O1 C2 1.301(4) .
N1 C11 1.286(4) .
N1 C12 1.493(3) .
C1 C2 1.405(4) .
C1 C9 1.445(4) .
C1 C11 1.445(4) .
C2 C3 1.437(4) .
C3 C4 1.343(6) .
C4 C10 1.421(5) .
C5 C6 1.361(5) .
C5 C10 1.412(5) .
C6 C7 1.398(5) .
C7 C8 1.366(5) .
C8 C9 1.416(4) .
C9 C10 1.422(4) .
C12 C18 1.511(5) .
C12 C13 1.520(4) .
C13 C14 1.519(4) .
C14 C15 1.497(6) .
C15 C16 1.484(7) .
C16 C17 1.499(5) .
C17 C18 1.529(5) .
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
O1 Cu O1 C2 -69(8) 3
N1 Cu O1 C2 29.7(3) .
N1 Cu O1 C2 -150.3(3) 3
O1 Cu N1 C11 -20.1(3) .
O1 Cu N1 C11 159.9(3) 3
N1 Cu N1 C11 100(66) 3
O1 Cu N1 C12 164.0(2) .
O1 Cu N1 C12 -16.0(2) 3
N1 Cu N1 C12 -76(66) 3
Cu O1 C2 C1 -23.9(5) .
Cu O1 C2 C3 156.6(3) .
C9 C1 C2 O1 -179.7(3) .
C11 C1 C2 O1 -1.0(5) .
C9 C1 C2 C3 -0.3(5) .
C11 C1 C2 C3 178.5(3) .
O1 C2 C3 C4 -179.1(3) .
C1 C2 C3 C4 1.3(6) .
C2 C3 C4 C10 -1.2(6) .
C10 C5 C6 C7 0.2(6) .
C5 C6 C7 C8 1.0(6) .
C6 C7 C8 C9 -1.7(6) .
C7 C8 C9 C10 1.2(5) .
C7 C8 C9 C1 -178.9(3) .
C2 C1 C9 C8 179.2(3) .
C11 C1 C9 C8 0.4(5) .
C2 C1 C9 C10 -0.9(4) .
C11 C1 C9 C10 -179.7(3) .
C6 C5 C10 C4 178.3(3) .
C6 C5 C10 C9 -0.7(5) .
C3 C4 C10 C5 -179.0(3) .
C3 C4 C10 C9 0.0(5) .
C8 C9 C10 C5 0.0(4) .
C1 C9 C10 C5 -179.9(3) .
C8 C9 C10 C4 -179.0(3) .
C1 C9 C10 C4 1.0(4) .
C12 N1 C11 C1 -178.3(3) .
Cu N1 C11 C1 5.7(5) .
C2 C1 C11 N1 9.7(5) .
C9 C1 C11 N1 -171.5(3) .
C11 N1 C12 C18 -77.5(4) .
Cu N1 C12 C18 98.6(3) .
C11 N1 C12 C13 51.8(4) .
Cu N1 C12 C13 -132.1(2) .
N1 C12 C13 C14 168.9(3) .
C18 C12 C13 C14 -64.3(4) .
C12 C13 C14 C15 79.0(4) .
C13 C14 C15 C16 -70.6(6) .
C14 C15 C16 C17 14.4(8) .
C15 C16 C17 C18 50.5(7) .
N1 C12 C18 C17 -163.8(3) .
C13 C12 C18 C17 68.0(5) .
C16 C17 C18 C12 -79.0(5) .
