#------------------------------------------------------------------------------
#$Date: 2017-02-04 14:59:33 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191650 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/15/7041575.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_7041575
loop_
_publ_author_name
'Raj, Pushap'
'Singh, Amanpreet'
'Singh, Ajnesh'
'Singh, Narinder'
_publ_section_title
;
 Syntheses, crystal structures and photophysical properties of Cu(ii)
 complexes: fine tuning of a coordination sphere for selective binding of
 azamethiphos.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              985
_journal_page_last               994
_journal_paper_doi               10.1039/c6dt04039j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C36 H24 Cu N6 O10'
_chemical_formula_sum            'C36 H24 Cu N6 O10'
_chemical_formula_weight         764.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0677(13)
_cell_length_b                   7.5081(3)
_cell_length_c                   16.0875(8)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.53
_cell_volume                     3269.4(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59973
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0374
_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)+(0.0540P)²+1.5793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2411
_reflns_number_total             3210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04039j2.cif
_cod_data_source_block           ns212
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7041574--7041575.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7041575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Cu1 Cu 0.5000 0.35790(5) 0.2500 0.03169(13) Uani 1 2 d S
N1 N 0.46395(7) 0.1737(2) 0.31409(11) 0.0324(4) Uani 1 1 d .
N2 N 0.34673(7) -0.2129(2) 0.47756(11) 0.0340(4) Uani 1 1 d .
N3 N 0.52770(10) 0.5773(3) 0.36562(15) 0.0606(6) Uani 1 1 d .
O1 O 0.38110(7) -0.1085(3) 0.59644(11) 0.0638(6) Uani 1 1 d .
O2 O 0.31373(7) -0.2910(3) 0.35399(11) 0.0589(5) Uani 1 1 d .
O3 O 0.48542(7) 0.5447(2) 0.33452(11) 0.0491(4) Uani 1 1 d .
O4 O 0.53199(11) 0.6921(4) 0.41805(17) 0.1153(11) Uani 1 1 d .
O5 O 0.56233(8) 0.4852(3) 0.34030(15) 0.0846(8) Uani 1 1 d .
C1 C 0.46664(8) 0.1618(3) 0.39697(13) 0.0364(5) Uani 1 1 d .
H1 H 0.4842 0.2511 0.4267 0.044 Uiso 1 1 calc R
C2 C 0.44501(8) 0.0254(3) 0.44062(14) 0.0388(5) Uani 1 1 d .
H2 H 0.4477 0.0215 0.4995 0.047 Uiso 1 1 calc R
C3 C 0.41935(8) -0.1059(3) 0.39898(14) 0.0334(5) Uani 1 1 d .
C4 C 0.41598(9) -0.0920(3) 0.31370(15) 0.0431(6) Uani 1 1 d .
H4 H 0.3983 -0.1790 0.2828 0.052 Uiso 1 1 calc R
C5 C 0.43834(9) 0.0483(3) 0.27347(14) 0.0420(6) Uani 1 1 d .
H5 H 0.4355 0.0565 0.2147 0.050 Uiso 1 1 calc R
C6 C 0.39617(8) -0.2593(3) 0.44556(15) 0.0426(6) Uani 1 1 d .
H6A H 0.3934 -0.3633 0.4080 0.051 Uiso 1 1 calc R
H6B H 0.4178 -0.2933 0.4926 0.051 Uiso 1 1 calc R
C7 C 0.34350(9) -0.1391(3) 0.55756(14) 0.0399(6) Uani 1 1 d .
C8 C 0.29349(10) -0.1039(3) 0.58936(14) 0.0405(6) Uani 1 1 d .
C9 C 0.28750(12) -0.0336(3) 0.66845(15) 0.0570(8) Uani 1 1 d .
H9 H 0.3156 -0.0041 0.7011 0.068 Uiso 1 1 calc R
C10 C 0.23983(15) -0.0064(4) 0.69997(18) 0.0711(10) Uani 1 1 d .
H10 H 0.2358 0.0416 0.7542 0.085 Uiso 1 1 calc R
C11 C 0.19955(14) -0.0472(4) 0.6545(2) 0.0715(10) Uani 1 1 d .
H11 H 0.1677 -0.0290 0.6778 0.086 Uiso 1 1 calc R
C12 C 0.20360(10) -0.1162(3) 0.57346(18) 0.0516(7) Uani 1 1 d .
C13 C 0.25186(9) -0.1447(3) 0.54092(14) 0.0383(5) Uani 1 1 d .
C14 C 0.25713(9) -0.2114(3) 0.45940(14) 0.0366(5) Uani 1 1 d .
C15 C 0.21612(9) -0.2488(3) 0.41249(17) 0.0489(7) Uani 1 1 d .
H15 H 0.2199 -0.2929 0.3575 0.059 Uiso 1 1 calc R
C16 C 0.16872(10) -0.2224(4) 0.4450(2) 0.0630(8) Uani 1 1 d .
H16 H 0.1406 -0.2491 0.4119 0.076 Uiso 1 1 calc R
C17 C 0.16270(11) -0.1591(4) 0.5230(2) 0.0664(9) Uani 1 1 d .
H17 H 0.1303 -0.1433 0.5443 0.080 Uiso 1 1 calc R
C18 C 0.30663(8) -0.2416(3) 0.42478(14) 0.0372(5) Uani 1 1 d .
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
N1 Cu1 N1 91.50(10) . 4_655
N1 Cu1 O3 92.22(7) . .
N1 Cu1 O3 160.65(7) 4_655 .
N1 Cu1 O3 160.65(7) . 4_655
N1 Cu1 O3 92.22(7) 4_655 4_655
O3 Cu1 O3 90.53(10) . 4_655
N1 Cu1 O5 107.83(8) . .
N1 Cu1 O5 104.15(7) 4_655 .
O3 Cu1 O5 56.71(7) . .
O3 Cu1 O5 89.63(8) 4_655 .
N1 Cu1 O5 104.15(7) . 4_655
N1 Cu1 O5 107.83(8) 4_655 4_655
O3 Cu1 O5 89.63(8) . 4_655
O3 Cu1 O5 56.71(7) 4_655 4_655
O5 Cu1 O5 133.53(11) . 4_655
C1 N1 C5 117.87(19) . .
C1 N1 Cu1 122.55(15) . .
C5 N1 Cu1 119.43(15) . .
C18 N2 C7 124.8(2) . .
C18 N2 C6 117.19(19) . .
C7 N2 C6 118.01(19) . .
O4 N3 O5 123.7(3) . .
O4 N3 O3 119.8(3) . .
O5 N3 O3 116.5(2) . .
N3 O3 Cu1 103.02(14) . .
N3 O5 Cu1 83.67(14) . .
N1 C1 C2 122.4(2) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 120.0(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 117.5(2) . .
C4 C3 C6 121.6(2) . .
C2 C3 C6 120.9(2) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.4(2) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C3 111.68(18) . .
N2 C6 H6A 109.3 . .
C3 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C3 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
O1 C7 N2 119.6(2) . .
O1 C7 C8 123.9(2) . .
N2 C7 C8 116.6(2) . .
C9 C8 C13 119.9(2) . .
C9 C8 C7 119.7(3) . .
C13 C8 C7 120.4(2) . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 121.0(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 121.5(3) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C11 C12 C17 123.8(3) . .
C11 C12 C13 117.9(3) . .
C17 C12 C13 118.3(3) . .
C8 C13 C14 120.8(2) . .
C8 C13 C12 120.0(2) . .
C14 C13 C12 119.2(2) . .
C15 C14 C13 120.2(2) . .
C15 C14 C18 119.9(2) . .
C13 C14 C18 120.0(2) . .
C14 C15 C16 120.5(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C12 121.3(3) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
O2 C18 N2 119.7(2) . .
O2 C18 C14 123.2(2) . .
N2 C18 C14 117.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9819(17) .
Cu1 N1 1.9819(17) 4_655
Cu1 O3 1.9930(16) .
Cu1 O3 1.9930(16) 4_655
Cu1 O5 2.423(2) .
Cu1 O5 2.423(2) 4_655
N1 C1 1.338(3) .
N1 C5 1.339(3) .
N2 C18 1.395(3) .
N2 C7 1.404(3) .
N2 C6 1.476(3) .
N3 O4 1.212(3) .
N3 O5 1.234(3) .
N3 O3 1.272(3) .
O1 C7 1.217(3) .
O2 C18 1.213(3) .
C1 C2 1.373(3) .
C1 H1 0.9500 .
C2 C3 1.380(3) .
C2 H2 0.9500 .
C3 C4 1.379(3) .
C3 C6 1.511(3) .
C4 C5 1.377(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.471(4) .
C8 C9 1.387(3) .
C8 C13 1.404(3) .
C9 C10 1.401(4) .
C9 H9 0.9500 .
C10 C11 1.348(5) .
C10 H10 0.9500 .
C11 C12 1.408(4) .
C11 H11 0.9500 .
C12 C17 1.410(4) .
C12 C13 1.424(3) .
C13 C14 1.411(3) .
C14 C15 1.371(3) .
C14 C18 1.469(3) .
C15 C16 1.399(4) .
C15 H15 0.9500 .
C16 C17 1.353(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
