#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211479.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_7211479
loop_
_publ_author_name
'Simões, Tatiana R. G.'
'do Pim, Walace D.'
'Silva, Ingrid F.'
'Oliveira, Willian X. C.'
'Pinheiro, Carlos B.'
'Pereira, Cynthia L. M.'
'Lloret, Francesc'
'Julve, Miguel'
'Stumpf, Humberto O.'
_publ_section_title
;
 Solvent-driven dimensionality control in molecular systems containing
 CuII, 2,2′-bipyridine and an oxamato-based ligand
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10165
_journal_paper_doi               10.1039/c3ce41783b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H17 Cu N4 O7 S'
_chemical_formula_weight         532.99
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c 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
;
2013-04-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5402(8)
_cell_length_b                   11.3945(7)
_cell_length_c                   16.0434(9)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3887
_cell_measurement_theta_min      1.9641
_cell_volume                     2475.2(3)
_computing_cell_refinement
;
'Wed Feb 13 10:57:06 2013'
;
_computing_data_collection
;
'Wed Feb 13 10:57:06 2013'
;
_computing_data_reduction
;
'Wed Feb 13 10:57:06 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Wed Feb 13 10:57:06 2013'
;
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.7155
_exptl_crystal_size_mid          0.1459
_exptl_crystal_size_min          0.0893
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+4.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                1756
_reflns_number_total             2536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41783b.txt
_cod_data_source_block           '[Cu(bipy)(mpba)]chain'
_cod_database_code               7211479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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
Cu1 Cu 0.7500 0.5000 0.19142(3) 0.0413(3) Uani 1 2 d S
S1 S 0.7077(4) 0.0044(6) 0.0055(2) 0.147(2) Uani 0.50 1 d P
O4 O 0.7500 0.0000 -0.0773(3) 0.0627(11) Uani 1 2 d S
O2 O 0.66040(19) 0.2598(2) 0.35924(18) 0.0575(7) Uani 1 1 d .
O3 O 0.83971(18) 0.3275(2) 0.21168(17) 0.0511(7) Uani 1 1 d .
O1 O 0.67072(18) 0.4156(2) 0.27631(15) 0.0460(6) Uani 1 1 d .
N2 N 0.8306(2) 0.1720(2) 0.30047(18) 0.0394(7) Uani 1 1 d .
H2 H 0.7962 0.1414 0.3399 0.047 Uiso 1 1 calc R
N1 N 0.6684(2) 0.4388(2) 0.09661(17) 0.0396(7) Uani 1 1 d .
C4 C 0.9175(2) 0.1114(3) 0.2751(2) 0.0390(8) Uani 1 1 d .
C3 C 1.0000 0.1729(4) 0.2500 0.0360(10) Uani 1 2 d S
H3A H 1.0000 0.2545 0.2500 0.043 Uiso 1 2 calc SR
C7 C 0.7027(3) 0.4668(3) 0.0209(2) 0.0380(8) Uani 1 1 d .
C5 C 0.9170(3) -0.0096(3) 0.2769(3) 0.0596(12) Uani 1 1 d .
H5 H 0.8618 -0.0504 0.2958 0.071 Uiso 1 1 calc R
C8 C 0.6515(3) 0.4359(3) -0.0510(2) 0.0441(9) Uani 1 1 d .
H8 H 0.6752 0.4575 -0.1033 0.053 Uiso 1 1 calc R
C6 C 1.0000 -0.0690(5) 0.2500 0.074(2) Uani 1 2 d S
H6 H 1.0000 -0.1506 0.2500 0.089 Uiso 1 2 calc SR
C11 C 0.5833(3) 0.3799(4) 0.1026(2) 0.0515(9) Uani 1 1 d .
H11 H 0.5587 0.3631 0.1554 0.062 Uiso 1 1 calc R
C2 C 0.7983(2) 0.2729(3) 0.2675(2) 0.0365(7) Uani 1 1 d .
C1 C 0.7001(3) 0.3188(3) 0.3051(2) 0.0383(8) Uani 1 1 d .
C9 C 0.5648(3) 0.3725(4) -0.0434(2) 0.0506(10) Uani 1 1 d .
H9 H 0.5299 0.3500 -0.0907 0.061 Uiso 1 1 calc R
C10 C 0.5307(3) 0.3431(4) 0.0342(3) 0.0559(10) Uani 1 1 d .
H10 H 0.4732 0.2993 0.0405 0.067 Uiso 1 1 calc R
C12 C 0.758(3) -0.097(4) 0.073(2) 0.109(14) Uani 0.25 1 d P
H12A H 0.7202 -0.1683 0.0711 0.163 Uiso 0.25 1 calc PR
H12B H 0.7567 -0.0663 0.1289 0.163 Uiso 0.25 1 calc PR
H12C H 0.8250 -0.1132 0.0573 0.163 Uiso 0.25 1 calc PR
C13 C 0.787(4) 0.118(4) 0.0510(19) 0.119(17) Uani 0.25 1 d P
H13A H 0.8546 0.0958 0.0450 0.178 Uiso 0.25 1 calc PR
H13B H 0.7711 0.1268 0.1090 0.178 Uiso 0.25 1 calc PR
H13C H 0.7754 0.1911 0.0227 0.178 Uiso 0.25 1 calc PR
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Cu1 O1 93.23(15) . 2_665
O1 Cu1 N1 93.12(11) . .
O1 Cu1 N1 171.10(11) 2_665 .
O1 Cu1 N1 171.09(11) . 2_665
O1 Cu1 N1 93.12(11) 2_665 2_665
N1 Cu1 N1 81.29(16) . 2_665
O1 Cu1 O3 77.16(9) . .
O1 Cu1 O3 91.77(10) 2_665 .
N1 Cu1 O3 95.72(11) . .
N1 Cu1 O3 96.41(10) 2_665 .
O1 Cu1 O3 91.77(10) . 2_665
O1 Cu1 O3 77.16(9) 2_665 2_665
N1 Cu1 O3 96.41(10) . 2_665
N1 Cu1 O3 95.73(11) 2_665 2_665
O3 Cu1 O3 163.98(13) . 2_665
S1 S1 O4 66.6(2) 2_655 .
S1 S1 C13 83(2) 2_655 2_655
O4 S1 C13 112.0(18) . 2_655
S1 S1 C12 76.5(16) 2_655 2_655
O4 S1 C12 122.4(13) . 2_655
C13 S1 C12 104.9(18) 2_655 2_655
S1 S1 C12 63.2(16) 2_655 .
O4 S1 C12 113.5(16) . .
C13 S1 C12 25.4(19) 2_655 .
C12 S1 C12 84(3) 2_655 .
S1 S1 C13 58.7(17) 2_655 .
O4 S1 C13 99.2(9) . .
C13 S1 C13 114.4(18) 2_655 .
C12 S1 C13 23.7(13) 2_655 .
C12 S1 C13 89.6(19) . .
S1 O4 S1 46.8(4) 2_655 .
C2 O3 Cu1 106.9(2) . .
C1 O1 Cu1 120.4(2) . .
C2 N2 C4 125.0(3) . .
C2 N2 H2 117.5 . .
C4 N2 H2 117.5 . .
C11 N1 C7 118.9(3) . .
C11 N1 Cu1 126.5(2) . .
C7 N1 Cu1 114.5(2) . .
C5 C4 C3 121.2(3) . .
C5 C4 N2 118.3(3) . .
C3 C4 N2 120.5(3) . .
C4 C3 C4 118.9(4) . 3_755
C4 C3 H3A 120.5 . .
C4 C3 H3A 120.5 3_755 .
N1 C7 C8 121.3(3) . .
N1 C7 C7 114.8(2) . 2_665
C8 C7 C7 123.9(2) . 2_665
C4 C5 C6 118.6(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C9 C8 C7 118.8(3) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C5 C6 C5 121.3(5) 3_755 .
C5 C6 H6 119.3 3_755 .
C5 C6 H6 119.3 . .
N1 C11 C10 122.8(4) . .
N1 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
O3 C2 N2 125.1(3) . .
O3 C2 C1 120.3(3) . .
N2 C2 C1 114.6(3) . .
O2 C1 O1 127.1(3) . .
O2 C1 C2 117.9(3) . .
O1 C1 C2 115.0(3) . .
C10 C9 C8 119.6(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 118.5(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
S1 C12 H12A 109.5 . .
S1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
S1 C13 H13A 109.5 . .
S1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.983(2) .
Cu1 O1 1.983(2) 2_665
Cu1 N1 2.005(3) .
Cu1 N1 2.005(3) 2_665
Cu1 O3 2.333(2) .
Cu1 O3 2.333(2) 2_665
S1 S1 1.150(10) 2_655
S1 O4 1.448(5) .
S1 C13 1.58(4) 2_655
S1 C12 1.59(4) 2_655
S1 C12 1.73(3) .
S1 C13 1.83(4) .
O4 S1 1.448(5) 2_655
O2 C1 1.223(4) .
O3 C2 1.226(4) .
O1 C1 1.260(4) .
N2 C2 1.340(4) .
N2 C4 1.423(4) .
N2 H2 0.8600 .
N1 C11 1.338(5) .
N1 C7 1.339(4) .
C4 C5 1.380(4) .
C4 C3 1.379(4) .
C3 C4 1.379(4) 3_755
C3 H3A 0.9300 .
C7 C8 1.391(5) .
C7 C7 1.488(7) 2_665
C5 C6 1.381(5) .
C5 H5 0.9300 .
C8 C9 1.385(5) .
C8 H8 0.9300 .
C6 C5 1.381(5) 3_755
C6 H6 0.9300 .
C11 C10 1.374(6) .
C11 H11 0.9300 .
C2 C1 1.551(5) .
C9 C10 1.370(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
