#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:23 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028361.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_7028361
loop_
_publ_author_name
'Nagapradeep, N.'
'Venkatesh, V.'
'Tripathi, S. K.'
'Verma, Sandeep'
_publ_section_title
;
 Guanine-copper coordination polymers: crystal analysis and application as
 thin film precursors.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1744
_journal_page_last               1752
_journal_paper_doi               10.1039/c3dt52415a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C16 H14 Cl4 Cu3 N10 O2'
_chemical_formula_sum            'C16 H14 Cl4 Cu3 N10 O2'
_chemical_formula_weight         710.79
_chemical_name_common            9-propargylguanine+CuCl2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.808(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.877(2)
_cell_length_b                   19.236(5)
_cell_length_c                   7.151(2)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.12
_cell_volume                     1081.1(5)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.5445
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0550
_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)+(0.1656P)²+2.5195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                2141
_reflns_number_total             2653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52415a.txt
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028361
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
Cu2 Cu 0.0000 0.0000 0.5000 0.0158(3) Uani 1 2 d S
Cu1 Cu 0.55104(9) 0.23466(4) 0.96227(10) 0.0210(3) Uani 1 1 d .
Cl2 Cl 0.09519(16) 0.05573(7) 0.23854(18) 0.0194(3) Uani 1 1 d .
O6 O 0.3691(5) -0.0429(2) 0.6054(6) 0.0213(8) Uani 1 1 d .
N7 N 0.1096(6) 0.0710(2) 0.6613(6) 0.0173(9) Uani 1 1 d .
N9 N 0.1843(6) 0.1620(2) 0.8395(6) 0.0147(9) Uani 1 1 d .
N3 N 0.4796(6) 0.1327(2) 0.9257(6) 0.0157(9) Uani 1 1 d .
N1 N 0.5515(6) 0.0240(2) 0.7957(6) 0.0170(9) Uani 1 1 d .
H1 H 0.6301 -0.0068 0.7893 0.020 Uiso 1 1 calc R
C2 C 0.5905(7) 0.0820(3) 0.8987(7) 0.0191(11) Uani 1 1 d .
N2 N 0.7483(6) 0.0868(3) 0.9789(7) 0.0205(10) Uani 1 1 d .
H2A H 0.7771 0.1223 1.0470 0.025 Uiso 1 1 calc R
H2B H 0.8211 0.0544 0.9625 0.025 Uiso 1 1 calc R
C4 C 0.3242(7) 0.1196(3) 0.8398(7) 0.0149(10) Uani 1 1 d .
C9 C 0.1630(7) 0.2244(3) 0.9549(8) 0.0196(11) Uani 1 1 d .
H9A H 0.1547 0.2107 1.0845 0.024 Uiso 1 1 calc R
H9B H 0.0580 0.2477 0.9133 0.024 Uiso 1 1 calc R
C5 C 0.2765(7) 0.0635(3) 0.7317(8) 0.0171(10) Uani 1 1 d .
C10 C 0.3075(8) 0.2733(3) 0.9425(8) 0.0208(11) Uani 1 1 d .
C11 C 0.4006(7) 0.3231(3) 0.9299(8) 0.0178(10) Uani 1 1 d .
H11 H 0.4720 0.3612 0.9202 0.021 Uiso 1 1 calc R
C8 C 0.0571(7) 0.1306(3) 0.7288(7) 0.0178(10) Uani 1 1 d .
H8 H -0.0514 0.1488 0.7048 0.021 Uiso 1 1 calc R
Cl1 Cl 0.75019(18) 0.23818(7) 1.2257(2) 0.0221(4) Uani 1 1 d .
C6 C 0.3944(8) 0.0099(3) 0.6992(8) 0.0184(11) 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
N7 Cu2 N7 180.0(2) . 3_556
N7 Cu2 Cl2 89.94(14) . .
N7 Cu2 Cl2 90.06(14) 3_556 .
N7 Cu2 Cl2 90.06(14) . 3_556
N7 Cu2 Cl2 89.94(14) 3_556 3_556
Cl2 Cu2 Cl2 180.00(6) . 3_556
N3 Cu1 C10 95.2(2) . .
N3 Cu1 C11 128.2(2) . .
C10 Cu1 C11 34.1(2) . .
N3 Cu1 Cl1 106.86(13) . .
C10 Cu1 Cl1 127.59(16) . .
C11 Cu1 Cl1 114.05(16) . .
N3 Cu1 Cl1 107.44(13) . 4_565
C10 Cu1 Cl1 121.05(17) . 4_565
C11 Cu1 Cl1 97.80(16) . 4_565
Cl1 Cu1 Cl1 97.06(6) . 4_565
C8 N7 C5 105.7(5) . .
C8 N7 Cu2 133.4(4) . .
C5 N7 Cu2 121.0(4) . .
C4 N9 C8 107.1(4) . .
C4 N9 C9 127.3(5) . .
C8 N9 C9 125.1(5) . .
C2 N3 C4 112.3(5) . .
C2 N3 Cu1 122.8(4) . .
C4 N3 Cu1 117.8(4) . .
C2 N1 C6 125.7(5) . .
N3 C2 N2 119.2(5) . .
N3 C2 N1 123.5(5) . .
N2 C2 N1 117.3(5) . .
N3 C4 C5 127.5(5) . .
N3 C4 N9 126.3(5) . .
C5 C4 N9 106.2(5) . .
N9 C9 C10 111.5(5) . .
C4 C5 N7 110.0(5) . .
C4 C5 C6 120.6(5) . .
N7 C5 C6 129.3(5) . .
C11 C10 C9 167.1(6) . .
C11 C10 Cu1 74.0(4) . .
C9 C10 Cu1 118.9(4) . .
C10 C11 Cu1 71.9(4) . .
N7 C8 N9 111.0(5) . .
Cu1 Cl1 Cu1 97.77(6) . 4_566
O6 C6 N1 122.3(5) . .
O6 C6 C5 127.4(6) . .
N1 C6 C5 110.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N7 1.951(4) .
Cu2 N7 1.951(4) 3_556
Cu2 Cl2 2.3224(14) .
Cu2 Cl2 2.3224(14) 3_556
Cu1 N3 2.052(5) .
Cu1 C10 2.054(6) .
Cu1 C11 2.077(5) .
Cu1 Cl1 2.3709(16) .
Cu1 Cl1 2.4390(17) 4_565
O6 C6 1.227(7) .
N7 C8 1.321(7) .
N7 C5 1.384(7) .
N9 C4 1.371(7) .
N9 C8 1.375(7) .
N9 C9 1.473(7) .
N3 C2 1.332(7) .
N3 C4 1.356(7) .
N1 C2 1.361(8) .
N1 C6 1.403(8) .
C2 N2 1.337(7) .
C4 C5 1.366(8) .
C9 C10 1.483(8) .
C5 C6 1.417(8) .
C10 C11 1.213(9) .
Cl1 Cu1 2.4390(17) 4_566
