#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201519.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_7201519
loop_
_publ_author_name
'Martínez-Vargas, Sergio'
'Hernández-Ortega, Simón'
'Toscano, Rubén A.'
'Salazar-Mendoza, Domingo'
'Valdés-Martínez, Jesús'
_publ_section_title
;
 Controlling the geometry of Cu(ii) tectons to build one-dimensional
 hydrogen bonded chains
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              86
_journal_paper_doi               10.1039/b708585k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C23 H15 Cl2 Cu N3 O5, 3(H2 O)'
_chemical_formula_sum            'C23 H21 Cl2 Cu N3 O8'
_chemical_formula_weight         601.87
_chemical_name_common
;
(aqua(4,5-dichlorophthalato-O)(2,2':6',2''-terpyridine-
N,N'N'')copper(ii)) three hydrate
;
_chemical_name_systematic
;
[aqua(4,5-dichlorophthalato-O)(2,2':6',2"-terpyridine-N,N'N")copper(II)]
three hydrate
;
_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                87.080(10)
_cell_angle_beta                 81.660(10)
_cell_angle_gamma                78.550(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3590(10)
_cell_length_b                   12.3480(10)
_cell_length_c                   13.870(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.00
_cell_volume                     1221.9(3)
_computing_cell_refinement       'XSCANS ver 2.1 1993'
_computing_data_collection       'XSCANS ver 2.1 1993'
_computing_data_reduction        'XSCANS ver 2.1 1993'
_computing_molecular_graphics    'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Siemens P4/PC diffractometer'
_diffrn_measurement_method       ω-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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS ver 2.1 1993'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0176(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0369
_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)+(0.0424P)²+0.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3243
_reflns_number_total             3998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708585k.txt
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               7201519
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.43025(5) 0.48844(3) 0.77056(3) 0.02659(14) Uani 1 1 d . . .
Cl1 Cl 1.23724(15) 0.10639(10) 0.35306(7) 0.0585(3) Uani 1 1 d . . .
Cl2 Cl 1.08628(13) 0.36665(9) 0.33479(6) 0.0449(2) Uani 1 1 d . . .
O1 O 0.6199(3) 0.3915(2) 0.68705(16) 0.0332(5) Uani 1 1 d . . .
O2 O 0.8667(3) 0.3908(2) 0.76326(16) 0.0366(6) Uani 1 1 d . . .
O3 O 0.2437(3) 0.3946(2) 0.7132(2) 0.0453(6) Uani 1 1 d D . .
H3A H 0.130(3) 0.395(4) 0.726(4) 0.068 Uiso 1 1 d D . .
H3B H 0.303(5) 0.328(2) 0.713(4) 0.068 Uiso 1 1 d D . .
O4 O 0.8016(4) 0.1389(2) 0.7661(2) 0.0495(7) Uani 1 1 d . . .
O5 O 1.1070(4) 0.0607(2) 0.74530(19) 0.0479(7) Uani 1 1 d . . .
O6 O 0.4320(5) 0.1738(3) 0.6920(3) 0.0585(8) Uani 1 1 d D . .
H6A H 0.374(6) 0.120(3) 0.700(4) 0.088 Uiso 1 1 d D . .
H6B H 0.537(4) 0.155(4) 0.713(4) 0.088 Uiso 1 1 d D . .
O7 O 0.6868(6) -0.0209(3) 0.8895(3) 0.0743(10) Uani 1 1 d D . .
H7A H 0.739(8) 0.025(4) 0.854(4) 0.111 Uiso 1 1 d D . .
H7B H 0.723(9) -0.014(6) 0.944(2) 0.111 Uiso 1 1 d D . .
O8 O 1.2930(6) 0.0193(4) 0.9118(3) 0.0828(11) Uani 1 1 d D . .
H8A H 1.238(8) 0.051(5) 0.865(3) 0.124 Uiso 1 1 d D . .
H8B H 1.392(6) -0.019(6) 0.883(4) 0.124 Uiso 1 1 d D . .
N1 N 0.4160(4) 0.6184(2) 0.67471(19) 0.0301(6) Uani 1 1 d . . .
N2 N 0.2764(3) 0.6046(2) 0.85341(18) 0.0266(5) Uani 1 1 d . . .
N3 N 0.4133(4) 0.4058(2) 0.90138(19) 0.0291(6) Uani 1 1 d . . .
C2 C 0.3121(4) 0.7149(3) 0.7106(2) 0.0304(7) Uani 1 1 d . . .
C3 C 0.2936(5) 0.8119(3) 0.6542(3) 0.0393(8) Uani 1 1 d . . .
H3 H 0.2251 0.8779 0.6805 0.047 Uiso 1 1 calc R . .
C4 C 0.3788(5) 0.8085(3) 0.5583(3) 0.0454(9) Uani 1 1 d . . .
H4 H 0.3670 0.8721 0.5190 0.055 Uiso 1 1 calc R . .
C5 C 0.4817(5) 0.7095(3) 0.5216(3) 0.0422(8) Uani 1 1 d . . .
H5 H 0.5396 0.7056 0.4573 0.051 Uiso 1 1 calc R . .
C6 C 0.4974(5) 0.6166(3) 0.5816(2) 0.0362(8) Uani 1 1 d . . .
H6 H 0.5671 0.5503 0.5567 0.043 Uiso 1 1 calc R . .
C8 C 0.2290(4) 0.7064(3) 0.8144(2) 0.0309(7) Uani 1 1 d . . .
C9 C 0.1157(5) 0.7910(3) 0.8703(3) 0.0393(8) Uani 1 1 d . . .
H9 H 0.0788 0.8611 0.8435 0.047 Uiso 1 1 calc R . .
C10 C 0.0601(5) 0.7670(3) 0.9672(3) 0.0442(9) Uani 1 1 d . . .
H10 H -0.0159 0.8221 1.0061 0.053 Uiso 1 1 calc R . .
C11 C 0.1148(5) 0.6624(3) 1.0082(3) 0.0389(8) Uani 1 1 d . . .
H11 H 0.0791 0.6475 1.0738 0.047 Uiso 1 1 calc R . .
C12 C 0.2251(4) 0.5803(3) 0.9476(2) 0.0296(7) Uani 1 1 d . . .
C14 C 0.3013(4) 0.4648(3) 0.9754(2) 0.0282(7) Uani 1 1 d . . .
C15 C 0.2666(5) 0.4186(3) 1.0674(2) 0.0362(7) Uani 1 1 d . . .
H15 H 0.1923 0.4605 1.1175 0.043 Uiso 1 1 calc R . .
C16 C 0.3448(5) 0.3083(3) 1.0835(3) 0.0395(8) Uani 1 1 d . . .
H16 H 0.3215 0.2753 1.1447 0.047 Uiso 1 1 calc R . .
C17 C 0.4574(5) 0.2480(3) 1.0085(3) 0.0413(8) Uani 1 1 d . . .
H17 H 0.5107 0.1741 1.0183 0.050 Uiso 1 1 calc R . .
C18 C 0.4892(5) 0.2997(3) 0.9186(3) 0.0357(7) Uani 1 1 d . . .
H18 H 0.5661 0.2594 0.8682 0.043 Uiso 1 1 calc R . .
C19 C 0.9107(4) 0.2971(3) 0.6131(2) 0.0240(6) Uani 1 1 d . . .
C20 C 0.9909(4) 0.1857(3) 0.6242(2) 0.0286(7) Uani 1 1 d . . .
C21 C 1.0945(5) 0.1290(3) 0.5427(2) 0.0355(7) Uani 1 1 d . . .
H21 H 1.1473 0.0545 0.5491 0.043 Uiso 1 1 calc R . .
C22 C 1.1193(4) 0.1820(3) 0.4529(2) 0.0351(8) Uani 1 1 d . . .
C23 C 1.0475(4) 0.2940(3) 0.4440(2) 0.0302(7) Uani 1 1 d . . .
C24 C 0.9410(4) 0.3509(3) 0.5232(2) 0.0283(6) Uani 1 1 d . . .
H24 H 0.8895 0.4256 0.5162 0.034 Uiso 1 1 calc R . .
C25 C 0.7927(4) 0.3644(2) 0.6965(2) 0.0239(6) Uani 1 1 d . . .
C26 C 0.9646(5) 0.1231(3) 0.7202(2) 0.0344(7) 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
_geom_angle_publ_flag
O1 Cu N2 168.57(10) . . ?
O1 Cu N1 94.73(11) . . ?
N2 Cu N1 79.81(11) . . ?
O1 Cu N3 104.26(10) . . ?
N2 Cu N3 79.71(11) . . ?
N1 Cu N3 158.55(11) . . ?
O1 Cu O3 82.14(10) . . ?
N2 Cu O3 108.60(10) . . ?
N1 Cu O3 100.00(11) . . ?
N3 Cu O3 92.49(11) . . ?
O1 Cu O2 43.55(8) . . ?
N2 Cu O2 127.92(8) . . ?
N1 Cu O2 104.64(9) . . ?
N3 Cu O2 83.22(8) . . ?
O3 Cu O2 121.03(8) . . ?
C25 O1 Cu 126.2(2) . . ?
C25 O2 Cu 64.17(16) . . ?
C6 N1 C2 118.7(3) . . ?
C6 N1 Cu 126.3(2) . . ?
C2 N1 Cu 115.0(2) . . ?
C12 N2 C8 122.5(3) . . ?
C12 N2 Cu 118.7(2) . . ?
C8 N2 Cu 118.7(2) . . ?
C18 N3 C14 118.8(3) . . ?
C18 N3 Cu 126.6(2) . . ?
C14 N3 Cu 114.5(2) . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C8 113.7(3) . . ?
C3 C2 C8 124.7(3) . . ?
C4 C3 C2 118.9(3) . . ?
C5 C4 C3 119.3(4) . . ?
C6 C5 C4 119.0(3) . . ?
N1 C6 C5 122.5(3) . . ?
N2 C8 C9 120.6(3) . . ?
N2 C8 C2 112.7(3) . . ?
C9 C8 C2 126.7(3) . . ?
C10 C9 C8 117.5(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C12 118.0(3) . . ?
N2 C12 C11 119.7(3) . . ?
N2 C12 C14 113.1(3) . . ?
C11 C12 C14 127.3(3) . . ?
N3 C14 C15 121.7(3) . . ?
N3 C14 C12 113.9(3) . . ?
C15 C14 C12 124.5(3) . . ?
C14 C15 C16 118.7(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 118.6(4) . . ?
N3 C18 C17 122.4(3) . . ?
C24 C19 C20 119.8(3) . . ?
C24 C19 C25 117.6(3) . . ?
C20 C19 C25 122.5(3) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 C26 122.2(3) . . ?
C21 C20 C26 118.9(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 Cl1 119.2(3) . . ?
C23 C22 Cl1 121.2(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 Cl2 121.5(2) . . ?
C24 C23 Cl2 118.3(3) . . ?
C23 C24 C19 120.4(3) . . ?
O2 C25 O1 126.0(3) . . ?
O2 C25 C19 120.2(3) . . ?
O1 C25 C19 113.8(3) . . ?
O5 C26 O4 127.0(3) . . ?
O5 C26 C20 116.7(3) . . ?
O4 C26 C20 116.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.931(2) . ?
Cu N2 1.951(3) . ?
Cu N1 2.027(3) . ?
Cu N3 2.036(3) . ?
Cu O3 2.214(3) . ?
Cu O2 3.187(2) . ?
Cl1 C22 1.734(3) . ?
Cl2 C23 1.737(3) . ?
O1 C25 1.273(4) . ?
O2 C25 1.228(4) . ?
O4 C26 1.256(4) . ?
O5 C26 1.254(4) . ?
N1 C6 1.342(4) . ?
N1 C2 1.357(4) . ?
N2 C12 1.342(4) . ?
N2 C8 1.343(4) . ?
N3 C18 1.342(4) . ?
N3 C14 1.362(4) . ?
C2 C3 1.392(5) . ?
C2 C8 1.487(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.383(6) . ?
C5 C6 1.378(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.392(6) . ?
C11 C12 1.398(5) . ?
C12 C14 1.479(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.382(5) . ?
C19 C24 1.393(4) . ?
C19 C20 1.396(4) . ?
C19 C25 1.518(4) . ?
C20 C21 1.403(4) . ?
C20 C26 1.514(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.387(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.830(19) 1.94(2) 2.770(3) 176(5) 1_455
O3 H3B O6 0.848(19) 1.97(2) 2.811(4) 171(5) .
O6 H6A O5 0.846(19) 2.23(3) 2.987(4) 149(5) 1_455
O6 H6B O4 0.853(19) 2.15(2) 2.991(4) 170(5) .
O7 H7A O4 0.85(2) 1.89(2) 2.728(4) 167(6) .
O7 H7B O8 0.85(2) 1.98(3) 2.783(5) 156(6) 2_757
O8 H8A O5 0.85(2) 2.03(4) 2.825(4) 156(7) .
O8 H8B O7 0.85(2) 2.18(6) 2.815(6) 131(7) 1_655
