#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:49:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105273.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_7105273
loop_
_publ_author_name
'Dhara, Koushik'
'Saha, Uday Chand'
'Dan, Abhijit'
'Sarkar, Sandipan'
'Manassero, Mario'
'Chattopadhyay, Pabitra'
_publ_section_title
;
 A new water-soluble copper(II) complex as a selective fluorescent
 sensor for azide ion.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1039/b919937c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C17 H26 Cu2 N2 O5, Cl O4, Cl O4, H2 O'
_chemical_formula_sum            'C17 H28 Cl2 Cu2 N2 O14'
_chemical_formula_weight         682.41
_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
_audit_update_record
;
2008-05-02 # Formatted by publCIF
;
_cell_angle_alpha                100.199(2)
_cell_angle_beta                 101.453(2)
_cell_angle_gamma                96.492(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9798(4)
_cell_length_b                   12.3990(7)
_cell_length_c                   15.5894(8)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.65
_cell_volume                     1285.93(12)
_computing_cell_refinement       'Bruker SMART(Bruker, 2007)'
_computing_data_collection       'Bruker SMART(Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT(Bruker, 2007)'
_computing_molecular_graphics    'WinGX(Farrugia, 1999), CAMERON(Watkin,1996)'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22664
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+5.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                5810
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919937c.txt
_cod_data_source_block           compound_1
_cod_database_code               7105273
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
Cu2 Cu 0.52930(8) 0.55861(4) 0.36713(3) 0.02484(13) Uani 1 1 d . . .
Cu1 Cu 0.50106(8) 0.32809(4) 0.27714(3) 0.02319(13) Uani 1 1 d . . .
O4 O 0.5862(4) 0.4168(2) 0.39772(18) 0.0224(6) Uani 1 1 d . . .
Cl2 Cl 0.87925(17) 0.83383(9) 0.18714(7) 0.0316(2) Uani 1 1 d . . .
O2 O 0.4562(4) 0.4687(2) 0.24923(17) 0.0232(6) Uani 1 1 d . . .
Cl1 Cl 1.04200(14) 0.37207(9) 0.34615(6) 0.0264(2) Uani 1 1 d . . .
O7 O 1.1542(5) 0.4801(3) 0.3674(3) 0.0417(8) Uani 1 1 d . . .
N1 N 0.4010(5) 0.2521(3) 0.1545(2) 0.0229(7) Uani 1 1 d . . .
O1 O 0.5276(5) 0.1796(3) 0.3027(2) 0.0294(6) Uani 1 1 d . . .
O8 O 0.9692(5) 0.3493(3) 0.4228(2) 0.0348(7) Uani 1 1 d . . .
O9 O 1.1654(4) 0.2907(3) 0.3223(2) 0.0301(6) Uani 1 1 d . . .
O3 O 0.5894(6) 0.6481(3) 0.4853(2) 0.0354(8) Uani 1 1 d . . .
C13 C 0.3832(6) 0.6951(3) 0.2458(3) 0.0256(8) Uani 1 1 d . . .
H16 H 0.3545 0.7638 0.2355 0.031 Uiso 1 1 calc R . .
C5 C 0.3448(6) 0.2982(3) 0.0885(2) 0.0219(7) Uani 1 1 d . . .
H10 H 0.3068 0.2519 0.0322 0.026 Uiso 1 1 calc R . .
C11 C 0.3830(5) 0.4955(3) 0.1724(2) 0.0191(7) Uani 1 1 d . . .
C6 C 0.3344(5) 0.4153(3) 0.0922(2) 0.0195(7) Uani 1 1 d . . .
N2 N 0.4461(5) 0.6880(3) 0.3272(2) 0.0234(7) Uani 1 1 d . . .
C7 C 0.2659(6) 0.4462(3) 0.0107(2) 0.0212(7) Uani 1 1 d . . .
H11 H 0.2365 0.3921 -0.0416 0.025 Uiso 1 1 calc R . .
C10 C 0.3526(6) 0.6056(3) 0.1681(2) 0.0219(7) Uani 1 1 d . . .
C9 C 0.2821(6) 0.6318(3) 0.0846(3) 0.0220(7) Uani 1 1 d . . .
H15 H 0.2625 0.7043 0.0824 0.026 Uiso 1 1 calc R . .
C8 C 0.2405(5) 0.5533(3) 0.0050(2) 0.0214(7) Uani 1 1 d . . .
C2 C 0.4110(7) 0.1315(4) 0.1398(3) 0.0289(9) Uani 1 1 d . . .
C1 C 0.4020(8) 0.0990(4) 0.2292(3) 0.0324(9) Uani 1 1 d . . .
H3 H 0.2667 0.0933 0.2366 0.039 Uiso 1 1 calc R . .
H2 H 0.4436 0.0270 0.2294 0.039 Uiso 1 1 calc R . .
C14 C 0.4643(9) 0.7829(4) 0.4040(3) 0.0387(11) Uani 1 1 d . . .
C3 C 0.2330(8) 0.0632(4) 0.0695(3) 0.0400(11) Uani 1 1 d . . .
H9 H 0.1132 0.0762 0.0883 0.060 Uiso 1 1 calc R . .
H7 H 0.2439 -0.0142 0.0631 0.060 Uiso 1 1 calc R . .
H8 H 0.2307 0.0849 0.0132 0.060 Uiso 1 1 calc R . .
C12 C 0.1680(6) 0.5832(4) -0.0840(3) 0.0259(8) Uani 1 1 d . . .
H14 H 0.1589 0.6609 -0.0752 0.039 Uiso 1 1 calc R . .
H13 H 0.0400 0.5411 -0.1120 0.039 Uiso 1 1 calc R . .
H12 H 0.2590 0.5668 -0.1215 0.039 Uiso 1 1 calc R . .
C4 C 0.6074(8) 0.1152(4) 0.1149(3) 0.0375(11) Uani 1 1 d . . .
H5 H 0.6091 0.1368 0.0588 0.056 Uiso 1 1 calc R . .
H6 H 0.6232 0.0386 0.1097 0.056 Uiso 1 1 calc R . .
H4 H 0.7137 0.1600 0.1605 0.056 Uiso 1 1 calc R . .
C17 C 0.6188(10) 0.7595(5) 0.4791(4) 0.0514(14) Uani 1 1 d . . .
H23 H 0.7495 0.7785 0.4684 0.062 Uiso 1 1 calc R . .
H24 H 0.6123 0.8057 0.5353 0.062 Uiso 1 1 calc R . .
C16 C 0.2631(11) 0.7733(5) 0.4324(4) 0.0562(16) Uani 1 1 d . . .
H22 H 0.2336 0.7016 0.4460 0.084 Uiso 1 1 calc R . .
H20 H 0.1607 0.7827 0.3844 0.084 Uiso 1 1 calc R . .
H21 H 0.2706 0.8297 0.4843 0.084 Uiso 1 1 calc R . .
C15 C 0.5125(16) 0.8917(5) 0.3831(4) 0.085(3) Uani 1 1 d . . .
H19 H 0.4099 0.9022 0.3357 0.127 Uiso 1 1 calc R . .
H18 H 0.6360 0.8960 0.3647 0.127 Uiso 1 1 calc R . .
H17 H 0.5232 0.9484 0.4352 0.127 Uiso 1 1 calc R . .
O6 O 0.8757(5) 0.3635(3) 0.2732(2) 0.0376(8) Uani 1 1 d . . .
O14 O 0.8574(6) 0.1033(3) 0.3497(3) 0.0465(9) Uani 1 1 d . . .
O10 O 0.8782(7) 0.7250(3) 0.2059(3) 0.0578(11) Uani 1 1 d . . .
O12 O 0.6841(6) 0.8522(4) 0.1549(4) 0.0668(14) Uani 1 1 d . . .
O11 O 0.9836(8) 0.8367(4) 0.1172(4) 0.0726(14) Uani 1 1 d . . .
O13 O 0.9797(9) 0.9150(5) 0.2633(4) 0.0862(18) Uani 1 1 d . . .
O5 O 0.8466(7) 0.6236(5) 0.3488(3) 0.0693(13) Uani 1 1 d . . .
H1 H 0.648(9) 0.165(5) 0.317(4) 0.040(16) Uiso 1 1 d . . .
H26 H 0.696(7) 0.415(4) 0.415(3) 0.017(11) Uiso 1 1 d . . .
H25 H 0.504(9) 0.648(5) 0.512(4) 0.048(18) Uiso 1 1 d . . .
H28 H 0.914(10) 0.047(6) 0.321(4) 0.054(18) Uiso 1 1 d . . .
H27 H 0.980(12) 0.147(7) 0.366(5) 0.07(2) Uiso 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'
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'
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'
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
O2 Cu2 O3 177.26(15) . . ?
O2 Cu2 N2 93.15(12) . . ?
O3 Cu2 N2 86.15(14) . . ?
O2 Cu2 O4 81.68(12) . . ?
O3 Cu2 O4 98.82(13) . . ?
N2 Cu2 O4 173.26(14) . . ?
O2 Cu2 O5 92.43(16) . . ?
O3 Cu2 O5 90.17(18) . . ?
N2 Cu2 O5 86.90(16) . . ?
O4 Cu2 O5 97.59(15) . . ?
O2 Cu2 Cu1 40.33(8) . . ?
O3 Cu2 Cu1 140.00(11) . . ?
N2 Cu2 Cu1 133.17(10) . . ?
O4 Cu2 Cu1 41.38(8) . . ?
O5 Cu2 Cu1 97.87(14) . . ?
O2 Cu1 N1 92.32(13) . . ?
O2 Cu1 O4 82.13(12) . . ?
N1 Cu1 O4 174.01(13) . . ?
O2 Cu1 O1 176.05(14) . . ?
N1 Cu1 O1 85.67(14) . . ?
O4 Cu1 O1 99.73(12) . . ?
O2 Cu1 Cu2 40.24(8) . . ?
N1 Cu1 Cu2 132.43(10) . . ?
O4 Cu1 Cu2 41.92(8) . . ?
O1 Cu1 Cu2 141.38(9) . . ?
Cu1 O4 Cu2 96.71(12) . . ?
O12 Cl2 O13 112.1(3) . . ?
O12 Cl2 O11 108.0(3) . . ?
O13 Cl2 O11 109.3(4) . . ?
O12 Cl2 O10 110.4(3) . . ?
O13 Cl2 O10 110.7(3) . . ?
O11 Cl2 O10 106.1(3) . . ?
C11 O2 Cu2 129.7(2) . . ?
C11 O2 Cu1 130.7(2) . . ?
Cu2 O2 Cu1 99.42(12) . . ?
O7 Cl1 O6 110.5(2) . . ?
O7 Cl1 O9 109.7(2) . . ?
O6 Cl1 O9 109.5(2) . . ?
O7 Cl1 O8 109.8(2) . . ?
O6 Cl1 O8 108.40(19) . . ?
O9 Cl1 O8 108.85(19) . . ?
C5 N1 C2 120.7(3) . . ?
C5 N1 Cu1 125.6(3) . . ?
C2 N1 Cu1 113.4(3) . . ?
C1 O1 Cu1 107.8(2) . . ?
C17 O3 Cu2 108.5(3) . . ?
N2 C13 C10 125.9(4) . . ?
N1 C5 C6 126.8(3) . . ?
O2 C11 C6 120.7(3) . . ?
O2 C11 C10 121.1(3) . . ?
C6 C11 C10 118.2(3) . . ?
C7 C6 C11 120.0(4) . . ?
C7 C6 C5 116.5(3) . . ?
C11 C6 C5 123.5(3) . . ?
C13 N2 C14 122.6(4) . . ?
C13 N2 Cu2 125.8(3) . . ?
C14 N2 Cu2 111.6(3) . . ?
C8 C7 C6 122.6(3) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 C13 116.4(4) . . ?
C11 C10 C13 124.2(3) . . ?
C8 C9 C10 122.5(4) . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C12 120.9(4) . . ?
C9 C8 C12 121.7(4) . . ?
N1 C2 C4 107.4(4) . . ?
N1 C2 C1 105.4(3) . . ?
C4 C2 C1 111.4(4) . . ?
N1 C2 C3 112.2(4) . . ?
C4 C2 C3 112.6(4) . . ?
C1 C2 C3 107.6(4) . . ?
O1 C1 C2 111.1(4) . . ?
C15 C14 N2 113.9(4) . . ?
C15 C14 C17 113.0(6) . . ?
N2 C14 C17 105.1(4) . . ?
C15 C14 C16 110.4(6) . . ?
N2 C14 C16 106.4(4) . . ?
C17 C14 C16 107.7(4) . . ?
O3 C17 C14 111.4(4) . . ?
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
Cu2 O2 1.911(3) . ?
Cu2 O3 1.915(3) . ?
Cu2 N2 1.929(3) . ?
Cu2 O4 1.963(3) . ?
Cu2 O5 2.359(5) . ?
Cu2 Cu1 2.9188(7) . ?
Cu1 O2 1.915(3) . ?
Cu1 N1 1.927(3) . ?
Cu1 O4 1.943(3) . ?
Cu1 O1 1.972(3) . ?
Cl2 O12 1.414(4) . ?
Cl2 O13 1.415(5) . ?
Cl2 O11 1.429(5) . ?
Cl2 O10 1.429(4) . ?
O2 C11 1.320(4) . ?
Cl1 O7 1.421(4) . ?
Cl1 O6 1.434(3) . ?
Cl1 O9 1.446(3) . ?
Cl1 O8 1.447(3) . ?
N1 C5 1.280(5) . ?
N1 C2 1.484(5) . ?
O1 C1 1.441(6) . ?
O3 C17 1.398(7) . ?
C13 N2 1.279(5) . ?
C13 C10 1.454(5) . ?
C5 C6 1.453(6) . ?
C11 C6 1.408(5) . ?
C11 C10 1.416(5) . ?
C6 C7 1.401(5) . ?
N2 C14 1.497(5) . ?
C7 C8 1.376(6) . ?
C10 C9 1.404(5) . ?
C9 C8 1.391(5) . ?
C8 C12 1.505(5) . ?
C2 C4 1.522(7) . ?
C2 C1 1.529(6) . ?
C2 C3 1.534(7) . ?
C14 C15 1.461(8) . ?
C14 C17 1.519(8) . ?
C14 C16 1.552(9) . ?
