#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511529.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_4511529
loop_
_publ_author_name
'Das, Sunirban'
'Maloor, Simi Alathady'
'Pal, Satyanarayan'
'Pal, Samudranil'
_publ_section_title
;
 Solvated Square-Planar Ternary Copper(II) Complexes: 
 Solvent-Dependent Zipper and Columnar Structures
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2103
_journal_paper_doi               10.1021/cg060305a
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C12 H9 Cl Cu N2 O, C H4 O'
_chemical_formula_sum            'C13 H13 Cl Cu N2 O2'
_chemical_formula_weight         328.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.529(10)
_cell_angle_beta                 97.798(17)
_cell_angle_gamma                92.593(13)
_cell_formula_units_Z            2
_cell_length_a                   6.9205(17)
_cell_length_b                   9.2257(9)
_cell_length_c                   10.4996(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      9.34
_cell_volume                     651.3(2)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEX6a (McArdle,1995), PLATON (Spek,2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Mach3 four-circle'
_diffrn_measurement_method       'Profile data from omega'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3781
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   'empirical based on psi-scan'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular blocks'
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0315
_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)+(0.0408P)²+0.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2975
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060305asi20060525_083735.cif
_cod_data_source_block           '[Cu(pyp)Cl].CH3OH_(3)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        651.29(19)
_cod_database_code               4511529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.20375(4) 0.05735(3) 0.18916(2) 0.03327(8) Uani 1 1 d .
Cl Cl 0.18946(11) 0.19739(7) 0.37987(6) 0.05715(17) Uani 1 1 d .
O1 O 0.2539(2) 0.21623(15) 0.09522(14) 0.0386(3) Uani 1 1 d .
O2 O 0.5764(3) 0.4158(2) 0.20887(19) 0.0544(4) Uani 1 1 d .
H2W H 0.483(5) 0.366(4) 0.187(3) 0.082 Uiso 1 1 d .
N1 N 0.2258(2) -0.06924(18) 0.02237(16) 0.0310(3) Uani 1 1 d .
N2 N 0.1530(2) -0.14323(18) 0.23567(16) 0.0330(3) Uani 1 1 d .
C1 C 0.2845(3) 0.1639(2) -0.0258(2) 0.0336(4) Uani 1 1 d .
C2 C 0.3331(3) 0.2549(2) -0.1117(2) 0.0403(5) Uani 1 1 d .
H2 H 0.3449 0.3570 -0.0842 0.048 Uiso 1 1 calc R
C3 C 0.3633(3) 0.1939(3) -0.2365(2) 0.0433(5) Uani 1 1 d .
H3 H 0.3936 0.2559 -0.2926 0.052 Uiso 1 1 calc R
C4 C 0.3497(3) 0.0412(3) -0.2809(2) 0.0448(5) Uani 1 1 d .
H4 H 0.3724 0.0021 -0.3652 0.054 Uiso 1 1 calc R
C5 C 0.3022(3) -0.0510(2) -0.1987(2) 0.0404(4) Uani 1 1 d .
H5 H 0.2922 -0.1529 -0.2271 0.048 Uiso 1 1 calc R
C6 C 0.2692(3) 0.0093(2) -0.07327(19) 0.0319(4) Uani 1 1 d .
C7 C 0.2104(3) -0.2090(2) 0.0167(2) 0.0341(4) Uani 1 1 d .
H7 H 0.228(3) -0.279(3) -0.051(2) 0.041 Uiso 1 1 d .
C8 C 0.1692(3) -0.2558(2) 0.1365(2) 0.0329(4) Uani 1 1 d .
C9 C 0.1530(3) -0.4016(2) 0.1499(2) 0.0411(5) Uani 1 1 d .
H9 H 0.1671 -0.4772 0.0806 0.049 Uiso 1 1 calc R
C10 C 0.1153(3) -0.4336(3) 0.2687(3) 0.0483(5) Uani 1 1 d .
H10 H 0.1048 -0.5309 0.2806 0.058 Uiso 1 1 calc R
C11 C 0.0941(4) -0.3196(3) 0.3678(2) 0.0485(5) Uani 1 1 d .
H11 H 0.0674 -0.3388 0.4478 0.058 Uiso 1 1 calc R
C12 C 0.1124(3) -0.1759(2) 0.34835(17) 0.0408(5) Uani 1 1 d .
H12 H 0.0958 -0.0992 0.4161 0.049 Uiso 1 1 calc R
C13 C 0.6151(3) 0.4443(2) 0.34611(17) 0.0610(7) Uani 1 1 d R
H13A H 0.7399 0.4987 0.3744 0.091 Uiso 1 1 calc R
H13B H 0.6169 0.3525 0.3769 0.091 Uiso 1 1 calc R
H13C H 0.5151 0.5013 0.3810 0.091 Uiso 1 1 calc 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'
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_3
N1 Cu O1 83.39(6) .
N1 Cu N2 80.30(7) .
O1 Cu N2 163.65(6) .
N1 Cu Cl 177.89(5) .
O1 Cu Cl 97.24(5) .
N2 Cu Cl 99.10(5) .
N1 Cu Cu 41.22(5) 2_655
O1 Cu Cu 64.35(4) 2_655
N2 Cu Cu 103.16(5) 2_655
Cl Cu Cu 137.38(2) 2_655
C1 O1 Cu 111.69(12) .
C7 N1 C6 129.06(17) .
C7 N1 Cu 117.45(14) .
C6 N1 Cu 113.36(13) .
C12 N2 C8 118.23(17) .
C12 N2 Cu 129.15(13) .
C8 N2 Cu 112.60(13) .
O1 C1 C2 123.05(19) .
O1 C1 C6 119.77(18) .
C2 C1 C6 117.18(19) .
C3 C2 C1 120.3(2) .
C2 C3 C4 121.6(2) .
C5 C4 C3 119.4(2) .
C4 C5 C6 119.5(2) .
C5 C6 N1 126.27(19) .
C5 C6 C1 121.97(19) .
N1 C6 C1 111.72(17) .
N1 C7 C8 115.37(18) .
N2 C8 C9 122.23(19) .
N2 C8 C7 114.15(17) .
C9 C8 C7 123.60(19) .
C8 C9 C10 118.8(2) .
C11 C10 C9 118.9(2) .
C10 C11 C12 119.6(2) .
N2 C12 C11 122.25(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N1 1.9481(16) .
Cu O1 1.9538(14) .
Cu N2 2.0258(17) .
Cu Cl 2.1928(7) .
Cu Cu 6.0818(13) 2_655
O1 C1 1.323(2) .
O2 C13 1.403(2) .
N1 C7 1.278(3) .
N1 C6 1.397(3) .
N2 C12 1.335(2) .
N2 C8 1.350(3) .
C1 C2 1.401(3) .
C1 C6 1.417(3) .
C2 C3 1.376(3) .
C3 C4 1.395(3) .
C4 C5 1.377(3) .
C5 C6 1.385(3) .
C7 C8 1.462(3) .
C8 C9 1.379(3) .
C9 C10 1.387(3) .
C10 C11 1.366(4) .
C11 C12 1.381(3) .
