#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511770.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_1511770
loop_
_publ_author_name
'M. Ruiz'
'Rosa Ortiz'
'Lourdes Perelló'
'Alfonso Castiñeiras'
'Miguel Quirós'
_publ_section_title
;
 Ni(II) and Zn(II) Complexes with Cinoxacin. Synthesis and
 Characterization of M(Cx)2(DMSO)n(H2O)m (n = 0,2; m = 2,4). Crystal
 Structures of [M(Cx)2(DMSO)2].4H2O (M = Ni(II), Zn(II))
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              133
_journal_page_last               139
_journal_paper_doi               10.1016/S0020-1693(00)85592-9
_journal_volume                  211
_journal_year                    1993
_chemical_formula_moiety
;
C28 H30 N4 O12 S2 Zn1,4(H2 O1)
;
_chemical_formula_sum            'C28 H38 N4 O16 S2 Zn'
_chemical_formula_weight         816.1
_chemical_name_systematic
;
bis(1-Ethyl-1,4-dihydro-4-oxo(1,3)dioxolo(4,5-g)cinnoline-3-carboxylato)
-bis(dimethylsulfoxide)-zinc tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1994-07-14
_cell_angle_alpha                69.06(1)
_cell_angle_beta                 82.05(1)
_cell_angle_gamma                75.63(1)
_cell_formula_units_Z            1
_cell_length_a                   8.950(4)
_cell_length_b                   9.168(5)
_cell_length_c                   11.650(6)
_cell_volume                     863.6(8)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens R3m/v'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6459
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_reflns         3466
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+0.0015(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                3466
_reflns_number_total             6194
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            valenciazn.cif
_cod_data_source_block           valenciazn
_cod_original_formula_sum        'C28 H38 N4 O16 S2 Zn1'
_cod_database_code               1511770
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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
Zn Zn 0.50000 0.50000 0.50000 0.031(1) Uani
N1 N 0.2257(2) 0.6884(2) 0.8965(2) 0.031(1) Uani
C11 C 0.1305(3) 0.7949(3) 0.9621(2) 0.041(1) Uani
H111 H 0.17990 0.77710 1.03550 0.061(4) Uiso
H112 H 0.12350 0.90400 0.90940 0.061(4) Uiso
C12 C -0.0300(4) 0.7646(4) 0.9973(3) 0.061(2) Uani
H121 H -0.08780 0.83550 1.03940 0.061(4) Uiso
H122 H -0.02520 0.65580 1.05010 0.061(4) Uiso
H123 H -0.07980 0.78360 0.92380 0.061(4) Uiso
N2 N 0.2306(2) 0.7560(2) 0.7754(2) 0.031(1) Uani
C2 C 0.3057(3) 0.6750(3) 0.7038(2) 0.028(1) Uani
C1 C 0.2989(3) 0.7765(3) 0.5673(2) 0.028(1) Uani
O1 O 0.3804(2) 0.7221(2) 0.4889(2) 0.038(1) Uani
O2 O 0.2111(2) 0.9112(2) 0.5415(2) 0.047(1) Uani
C3 C 0.3854(3) 0.5097(3) 0.7523(2) 0.027(1) Uani
O3 O 0.4590(2) 0.4266(2) 0.6881(1) 0.036(1) Uani
C4 C 0.3754(3) 0.4382(3) 0.8845(2) 0.026(1) Uani
C5 C 0.4499(3) 0.2762(3) 0.9419(2) 0.031(1) Uani
H5 H 0.50550 0.21100 0.89450 0.063(5) Uiso
C6 C 0.4389(3) 0.2180(3) 1.0666(2) 0.032(1) Uani
O4 O 0.5016(3) 0.0694(2) 1.1435(2) 0.047(1) Uani
C7 C 0.4527(4) 0.0691(3) 1.2665(2) 0.047(1) Uani
H71 H 0.54110 0.03990 1.31450 0.063(5) Uiso
H72 H 0.38710 -0.00580 1.30430 0.063(5) Uiso
O5 O 0.3694(3) 0.2265(2) 1.2585(2) 0.047(1) Uani
C8 C 0.3589(3) 0.3129(3) 1.1370(2) 0.034(1) Uani
C9 C 0.2869(3) 0.4682(3) 1.0870(2) 0.033(1) Uani
H9 H 0.23390 0.53110 1.13680 0.063(5) Uiso
C10 C 0.2946(3) 0.5319(3) 0.9566(2) 0.028(1) Uani
S1 S 0.7408(1) 0.7201(1) 0.4860(1) 0.038(1) Uani
O6 O 0.7167(2) 0.5506(2) 0.5202(2) 0.045(1) Uani
C21 C 0.8027(4) 0.7758(4) 0.3272(3) 0.056(1) Uani
H211 H 0.82460 0.88070 0.30040 0.067(4) Uiso
H212 H 0.72190 0.77680 0.28050 0.067(4) Uiso
H213 H 0.89400 0.70070 0.31500 0.067(4) Uiso
C22 C 0.9190(3) 0.6958(3) 0.5485(3) 0.047(1) Uani
H221 H 0.93940 0.80030 0.52880 0.067(4) Uiso
H222 H 1.00410 0.63020 0.51780 0.067(4) Uiso
H223 H 0.90580 0.64820 0.63620 0.067(4) Uiso
O1W O 0.0815(3) 1.0105(3) 0.3135(2) 0.057(1) Uani
H11W H -0.0031(24) 1.0740(37) 0.3218(31) 0.081(7) Uiso
H12W H 0.1200(37) 0.9728(41) 0.3838(17) 0.081(7) Uiso
O2W O 0.1875(3) 0.7286(4) 0.2465(3) 0.083(1) Uani
H21W H 0.1786(45) 0.8236(17) 0.2448(35) 0.081(7) Uiso
H22W H 0.2501(36) 0.6688(32) 0.3004(27) 0.081(7) Uiso
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
Zn 1.45
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Zn O3 89.4(1)
O1 Zn O6 93.0(1)
O3 Zn O6 89.9(1)
C11 N1 N2 113.5(2)
C11 N1 C10 122.7(2)
N2 N1 C10 123.7(2)
N1 C11 C12 112.2(3)
N1 N2 C2 120.9(2)
N2 C2 C1 112.3(2)
N2 C2 C3 122.4(2)
C1 C2 C3 125.3(2)
C2 C1 O1 119.6(2)
C2 C1 O2 116.5(2)
O1 C1 O2 123.9(2)
Zn O1 C1 132.0(1)
C2 C3 O3 125.1(2)
C2 C3 C4 115.5(2)
O3 C3 C4 119.5(2)
Zn O3 C3 127.6(1)
C3 C4 C5 120.1(2)
C3 C4 C10 119.5(2)
C5 C4 C10 120.3(2)
C4 C5 C6 117.0(2)
C5 C6 O4 128.7(2)
C5 C6 C8 122.0(2)
O4 C6 C8 109.2(2)
C6 O4 C7 106.2(2)
O4 C7 O5 107.8(2)
C7 O5 C8 106.7(2)
C6 C8 O5 109.8(2)
C6 C8 C9 123.4(2)
O5 C8 C9 126.8(2)
C8 C9 C10 115.8(2)
N1 C10 C4 118.0(2)
N1 C10 C9 120.6(2)
C4 C10 C9 121.4(2)
O6 S1 C21 105.1(2)
O6 S1 C22 104.6(1)
C21 S1 C22 98.7(2)
Zn O6 S1 122.8(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn O1 2.019(2)
Zn O3 2.058(2)
Zn O6 2.164(3)
N1 C11 1.484(4)
N1 N2 1.322(3)
N1 C10 1.375(3)
C11 C12 1.505(5)
N2 C2 1.319(3)
C2 C1 1.529(3)
C2 C3 1.445(3)
C1 O1 1.256(3)
C1 O2 1.246(3)
C3 O3 1.263(3)
C3 C4 1.442(3)
C4 C5 1.421(3)
C4 C10 1.417(4)
C5 C6 1.355(3)
C6 O4 1.365(3)
C6 C8 1.408(4)
O4 C7 1.439(4)
C7 O5 1.427(4)
O5 C8 1.355(3)
C8 C9 1.356(3)
C9 C10 1.418(3)
S1 O6 1.523(2)
S1 C21 1.781(3)
S1 C22 1.775(4)
