#------------------------------------------------------------------------------
#$Date: 2017-07-29 05:10:52 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228795.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_7228795
loop_
_publ_author_name
'Avasthi, Ilesha'
'Khanna, Shruti'
'Tripathi, Santosh K.'
'Verma, Sandeep'
_publ_section_title
;
 N9 substituent mediated structural tuning of copper--purine complexes:
 chelate effect and thin film studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01017F
_journal_year                    2017
_chemical_formula_sum            'C30 H28 Cl2 Cu2 N10 O8'
_chemical_formula_weight         854.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 106.632(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   14.292(4)
_cell_length_b                   15.123(5)
_cell_length_c                   8.344(6)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.3
_cell_volume                     1728.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Advance 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11330
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0252
_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)+(0.0289P)²+1.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2657
_reflns_number_total             3021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01017f2.cif
_cod_data_source_block           20octc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7228795
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.075221(17) 0.457807(16) 0.09781(3) 0.00909(9) Uani 1 1 d .
Cl1 Cl 0.62975(4) 0.32011(4) -0.09665(7) 0.02210(14) Uani 1 1 d .
O1 O 0.13203(11) 0.46926(10) -0.08915(19) 0.0165(3) Uani 1 1 d .
O4 O -0.12133(11) 0.42319(10) -0.1787(2) 0.0175(3) Uani 1 1 d .
N3 N 0.55031(13) 0.42452(12) 0.3541(2) 0.0137(4) Uani 1 1 d .
O3 O 0.00635(11) 0.35081(10) -0.01137(19) 0.0156(3) Uani 1 1 d .
N1 N 0.66513(13) 0.36600(12) 0.2184(2) 0.0173(4) Uani 1 1 d .
O2 O 0.00533(11) 0.54379(10) -0.25334(18) 0.0157(3) Uani 1 1 d .
N9 N 0.38766(12) 0.44123(11) 0.1598(2) 0.0112(4) Uani 1 1 d .
N7 N 0.41755(13) 0.39123(12) -0.0763(2) 0.0156(4) Uani 1 1 d .
N12 N 0.19553(12) 0.38344(11) 0.2799(2) 0.0094(4) Uani 1 1 d .
C4 C 0.48459(15) 0.41841(13) 0.2045(3) 0.0106(4) Uani 1 1 d .
C10 C 0.33310(15) 0.47754(13) 0.2698(3) 0.0113(4) Uani 1 1 d .
H10A H 0.2810 0.5152 0.2049 0.014 Uiso 1 1 calc R
H10B H 0.3765 0.5136 0.3557 0.014 Uiso 1 1 calc R
C16 C 0.34639(15) 0.36290(14) 0.4936(3) 0.0143(5) Uani 1 1 d .
H16 H 0.4104 0.3809 0.5428 0.017 Uiso 1 1 calc R
C14 C 0.21179(16) 0.26866(14) 0.4850(3) 0.0150(5) Uani 1 1 d .
H14 H 0.1839 0.2212 0.5255 0.018 Uiso 1 1 calc R
C6 C 0.59683(16) 0.36128(14) 0.0737(3) 0.0156(5) Uani 1 1 d .
C2 C 0.63820(16) 0.39744(15) 0.3498(3) 0.0169(5) Uani 1 1 d .
H2 H 0.6874 0.4006 0.4505 0.020 Uiso 1 1 calc R
C5 C 0.50140(15) 0.38733(13) 0.0563(3) 0.0125(4) Uani 1 1 d .
C15 C 0.30695(16) 0.29350(14) 0.5620(3) 0.0162(5) Uani 1 1 d .
H15 H 0.3438 0.2645 0.6575 0.019 Uiso 1 1 calc R
C11 C 0.28986(14) 0.40516(13) 0.3517(2) 0.0102(4) Uani 1 1 d .
C8 C 0.35251(16) 0.42297(14) -0.0084(3) 0.0149(5) Uani 1 1 d .
H8 H 0.2878 0.4324 -0.0691 0.018 Uiso 1 1 calc R
C18 C 0.13411(16) 0.50512(16) -0.3650(3) 0.0175(5) Uani 1 1 d .
H18A H 0.1466 0.5647 -0.3929 0.026 Uiso 1 1 calc R
H18B H 0.0911 0.4769 -0.4612 0.026 Uiso 1 1 calc R
H18C H 0.1945 0.4731 -0.3303 0.026 Uiso 1 1 calc R
C13 C 0.15885(16) 0.31541(14) 0.3469(3) 0.0133(4) Uani 1 1 d .
H13 H 0.0943 0.2991 0.2972 0.016 Uiso 1 1 calc R
C20 C -0.11721(17) 0.26765(15) -0.2018(3) 0.0222(5) Uani 1 1 d .
H20A H -0.1844 0.2642 -0.2023 0.033 Uiso 1 1 calc R
H20B H -0.0815 0.2193 -0.1382 0.033 Uiso 1 1 calc R
H20C H -0.1132 0.2645 -0.3146 0.033 Uiso 1 1 calc R
C17 C 0.08722(15) 0.50623(13) -0.2250(3) 0.0108(4) Uani 1 1 d .
C19 C -0.07418(15) 0.35374(14) -0.1240(3) 0.0119(4) 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'
Cl Cl 0.1484 0.1585 '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 Cu1 O2 168.49(6) . 3_565
O1 Cu1 O4 91.01(7) . 3_565
O2 Cu1 O4 89.25(7) 3_565 3_565
O1 Cu1 O3 88.31(7) . .
O2 Cu1 O3 89.18(7) 3_565 .
O4 Cu1 O3 168.70(6) 3_565 .
O1 Cu1 N12 99.86(7) . .
O2 Cu1 N12 91.54(7) 3_565 .
O4 Cu1 N12 96.30(7) 3_565 .
O3 Cu1 N12 94.93(7) . .
O1 Cu1 Cu1 85.09(6) . 3_565
O2 Cu1 Cu1 83.48(6) 3_565 3_565
O4 Cu1 Cu1 84.43(5) 3_565 3_565
O3 Cu1 Cu1 84.27(5) . 3_565
N12 Cu1 Cu1 174.96(4) . 3_565
C17 O1 Cu1 122.30(14) . .
C19 O4 Cu1 123.10(14) . 3_565
C2 N3 C4 111.75(18) . .
C19 O3 Cu1 122.88(14) . .
C6 N1 C2 117.04(19) . .
C17 O2 Cu1 123.93(14) . 3_565
C4 N9 C8 105.79(17) . .
C4 N9 C10 126.81(18) . .
C8 N9 C10 127.40(18) . .
C8 N7 C5 103.30(18) . .
C13 N12 C11 117.36(18) . .
C13 N12 Cu1 110.49(13) . .
C11 N12 Cu1 130.78(14) . .
N3 C4 N9 128.54(19) . .
N3 C4 C5 126.48(19) . .
N9 C4 C5 104.98(18) . .
N9 C10 C11 111.71(17) . .
C11 C16 C15 119.6(2) . .
C15 C14 C13 118.8(2) . .
N1 C6 C5 121.9(2) . .
N1 C6 Cl1 117.77(16) . .
C5 C6 Cl1 120.35(18) . .
N3 C2 N1 128.4(2) . .
N7 C5 C6 134.3(2) . .
N7 C5 C4 111.28(18) . .
C6 C5 C4 114.4(2) . .
C14 C15 C16 118.4(2) . .
N12 C11 C16 122.13(19) . .
N12 C11 C10 117.42(18) . .
C16 C11 C10 120.44(18) . .
N7 C8 N9 114.65(19) . .
N12 C13 C14 123.6(2) . .
O2 C17 O1 124.98(19) . .
O2 C17 C18 117.09(18) . .
O1 C17 C18 117.93(19) . .
O4 C19 O3 125.31(19) . .
O4 C19 C20 117.04(19) . .
O3 C19 C20 117.65(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9617(17) .
Cu1 O2 1.9660(16) 3_565
Cu1 O4 1.9682(16) 3_565
Cu1 O3 1.9757(16) .
Cu1 N12 2.2437(18) .
Cu1 Cu1 2.6281(8) 3_565
Cl1 C6 1.736(2) .
O1 C17 1.262(3) .
O4 C19 1.261(3) .
O4 Cu1 1.9682(16) 3_565
N3 C2 1.332(3) .
N3 C4 1.333(3) .
O3 C19 1.261(3) .
N1 C6 1.320(3) .
N1 C2 1.348(3) .
O2 C17 1.261(3) .
O2 Cu1 1.9660(16) 3_565
N9 C4 1.372(3) .
N9 C8 1.377(3) .
N9 C10 1.470(3) .
N7 C8 1.310(3) .
N7 C5 1.380(3) .
N12 C13 1.347(3) .
N12 C11 1.350(3) .
C4 C5 1.406(3) .
C10 C11 1.513(3) .
C16 C11 1.384(3) .
C16 C15 1.389(3) .
C14 C15 1.380(3) .
C14 C13 1.379(3) .
C6 C5 1.387(3) .
C18 C17 1.504(3) .
C20 C19 1.505(3) .
