#------------------------------------------------------------------------------
#$Date: 2017-07-29 05:10:52 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228797.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_7228797
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            'C8 H9 Cl N4'
_chemical_formula_weight         196.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.60(1)
_cell_length_b                   6.591(6)
_cell_length_c                   16.80(1)
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.1
_cell_volume                     1727(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.9180
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.099
_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     119
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0519
_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)+(0.0964P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1155
_reflns_number_total             1504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01017f2.cif
_cod_data_source_block           20nova_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1728(3)
_cod_database_code               7228797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Cl1 Cl 0.19060(4) 0.19003(9) 0.08772(4) 0.0210(3) Uani 1 1 d .
N7 N 0.02184(14) 0.2355(3) 0.20117(14) 0.0179(5) Uani 1 1 d .
N9 N 0.02633(14) 0.2715(3) 0.33585(13) 0.0163(5) Uani 1 1 d .
N3 N 0.18089(15) 0.2778(3) 0.35467(14) 0.0192(6) Uani 1 1 d .
N1 N 0.25743(16) 0.2384(3) 0.23049(12) 0.0189(6) Uani 1 1 d .
C5 C 0.10603(17) 0.2417(3) 0.22735(14) 0.0156(6) Uani 1 1 d .
C8 C -0.02252(19) 0.2537(4) 0.26794(15) 0.0179(6) Uani 1 1 d .
H8 H -0.0821 0.2544 0.2689 0.021 Uiso 1 1 calc R
C10 C -0.00478(18) 0.3037(4) 0.41721(15) 0.0185(7) Uani 1 1 d .
H10A H -0.0252 0.4421 0.4226 0.022 Uiso 1 1 calc R
H10B H 0.0421 0.2848 0.4543 0.022 Uiso 1 1 calc R
C11 C -0.07652(17) 0.1584(4) 0.43755(15) 0.0206(6) Uani 1 1 d .
H11A H -0.0550 0.0204 0.4351 0.025 Uiso 1 1 calc R
H11B H -0.1218 0.1717 0.3983 0.025 Uiso 1 1 calc R
C6 C 0.18439(17) 0.2270(4) 0.18941(16) 0.0168(6) Uani 1 1 d .
C2 C 0.25125(19) 0.2633(4) 0.31039(16) 0.0201(6) Uani 1 1 d .
H2 H 0.3029 0.2713 0.3378 0.024 Uiso 1 1 calc R
C4 C 0.10986(16) 0.2662(3) 0.31067(16) 0.0162(6) Uani 1 1 d .
C12 C -0.11366(19) 0.1979(4) 0.52078(16) 0.0240(7) Uani 1 1 d .
H12A H -0.0683 0.1943 0.5594 0.036 Uiso 1 1 calc R
H12B H -0.1553 0.0954 0.5332 0.036 Uiso 1 1 calc R
H12C H -0.1406 0.3289 0.5218 0.036 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0222(5) 0.0265(4) 0.0144(4) -0.0028(2) 0.0014(3) 0.0008(3)
N7 0.0186(13) 0.0190(11) 0.0162(13) -0.0009(9) 0.0009(10) 0.0002(9)
N9 0.0188(14) 0.0189(10) 0.0111(12) -0.0015(9) -0.0009(9) 0.0005(8)
N3 0.0197(14) 0.0195(11) 0.0185(13) 0.0008(9) -0.0018(11) 0.0003(8)
N1 0.0197(14) 0.0197(11) 0.0173(13) 0.0005(9) -0.0004(10) 0.0005(9)
C5 0.0190(17) 0.0155(12) 0.0122(15) 0.0001(10) -0.0006(10) -0.0004(10)
C8 0.0166(16) 0.0185(13) 0.0186(16) -0.0005(11) -0.0035(11) 0.0016(10)
C10 0.0224(16) 0.0219(14) 0.0111(15) -0.0010(10) 0.0008(11) 0.0017(10)
C11 0.0187(16) 0.0268(14) 0.0164(14) -0.0009(11) 0.0011(12) -0.0004(11)
C6 0.0252(17) 0.0147(12) 0.0103(14) -0.0008(9) 0.0025(12) -0.0001(10)
C2 0.0199(16) 0.0208(14) 0.0195(15) 0.0017(10) -0.0021(13) -0.0003(10)
C4 0.0177(16) 0.0162(12) 0.0147(15) 0.0014(10) 0.0002(11) 0.0003(10)
C12 0.0228(17) 0.0306(15) 0.0185(16) 0.0000(11) -0.0003(12) -0.0004(11)
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'
Cl Cl 0.1484 0.1585 '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
C8 N7 C5 102.9(2)
C4 N9 C8 105.6(2)
C4 N9 C10 127.3(2)
C8 N9 C10 127.0(2)
C2 N3 C4 111.8(3)
C6 N1 C2 117.3(2)
C6 C5 N7 133.6(3)
C6 C5 C4 115.4(2)
N7 C5 C4 111.0(2)
N7 C8 N9 114.9(3)
N9 C10 C11 111.4(2)
C10 C11 C12 112.2(2)
N1 C6 C5 120.8(3)
N1 C6 Cl1 118.1(2)
C5 C6 Cl1 121.0(2)
N3 C2 N1 128.4(3)
N3 C4 N9 128.1(3)
N3 C4 C5 126.3(2)
N9 C4 C5 105.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C6 1.729(4)
N7 C8 1.324(4)
N7 C5 1.386(4)
N9 C4 1.370(4)
N9 C8 1.377(4)
N9 C10 1.466(4)
N3 C2 1.329(4)
N3 C4 1.334(4)
N1 C6 1.334(4)
N1 C2 1.356(4)
C5 C6 1.382(4)
C5 C4 1.411(4)
C10 C11 1.512(4)
C11 C12 1.536(4)
