#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102763.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_8102763
loop_
_publ_author_name
'Su-Qing Wang'
'Fang-Fang Jian'
_publ_section_title
;
 Crystal structure of aquabis(3,5-dimethylpyrazolyl)copper(II) sulfate
 dihydrate, [Cu(H2O)(C5H8N2)2][SO4] · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              683
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C10 H22 Cu N4 O7 S'
_chemical_formula_sum            'C10 H22 Cu N4 O7 S'
_chemical_formula_weight         405.92
_chemical_name_systematic
; 
aqua-di(3,5-dimenthyl pyrazolyl)copper(II) 
sulfate hydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8645(10)
_cell_length_b                   21.101(4)
_cell_length_c                   8.0719(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.27
_cell_volume                     823.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.492
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0363
_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)+(0.0774P)²+0.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1703
_reflns_number_total             1950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3059.cff
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               8102763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.08430(10) 0.2500 0.87228(6) 0.01147(17) Uani 1 2 d S . .
S S 0.47557(19) 0.2500 0.61663(11) 0.0124(2) Uani 1 2 d S . .
O4A O 0.1746(6) 0.2500 0.6358(3) 0.0142(6) Uani 1 2 d S . .
O1A O 0.6280(6) 0.2500 0.7850(3) 0.0160(6) Uani 1 2 d S . .
O3A O 0.5403(4) 0.19242(10) 0.5252(3) 0.0191(5) Uani 1 1 d . . .
O1 O 0.0491(7) 0.2500 1.1126(4) 0.0235(7) Uani 1 2 d S . .
N1 N -0.0828(5) 0.12434(12) 0.7615(3) 0.0162(5) Uani 1 1 d . . .
H1C H -0.2094 0.1420 0.6946 0.019 Uiso 1 1 calc R . .
N2 N 0.0979(5) 0.15654(12) 0.8707(3) 0.0153(5) Uani 1 1 d . . .
C1 C -0.0390(6) 0.06166(15) 0.7711(4) 0.0182(6) Uani 1 1 d . . .
C2 C 0.1805(7) 0.05273(15) 0.8913(4) 0.0192(6) Uani 1 1 d . . .
H2A H 0.2593 0.0142 0.9265 0.023 Uiso 1 1 calc R . .
C3 C 0.4917(6) 0.13093(16) 1.0785(4) 0.0203(6) Uani 1 1 d . . .
H3A H 0.4954 0.1761 1.0917 0.031 Uiso 1 1 calc R . .
H3B H 0.6643 0.1168 1.0439 0.031 Uiso 1 1 calc R . .
H3C H 0.4632 0.1113 1.1827 0.031 Uiso 1 1 calc R . .
C6 C 0.2613(6) 0.11298(15) 0.9497(4) 0.0166(6) Uani 1 1 d . . .
C11 C -0.2150(7) 0.01611(17) 0.6660(4) 0.0272(7) Uani 1 1 d . . .
H11A H -0.3502 0.0391 0.5944 0.041 Uiso 1 1 calc R . .
H11B H -0.3070 -0.0117 0.7364 0.041 Uiso 1 1 calc R . .
H11C H -0.1013 -0.0083 0.5997 0.041 Uiso 1 1 calc R . .
O2 O 0.9953(5) -0.15813(11) -0.3440(3) 0.0222(5) Uani 1 1 d . . .
H1A H 1.1344 -0.1708 -0.3947 0.027 Uiso 1 1 d R . .
H1B H 0.8680 -0.1663 -0.4042 0.027 Uiso 1 1 d R . .
H1AA H 0.0326 0.2832 1.1806 0.027 Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0121(3) 0.0106(3) 0.0117(2) 0.000 0.00094(16) 0.000
S 0.0092(4) 0.0163(5) 0.0115(4) 0.000 0.0000(3) 0.000
O4A 0.0081(13) 0.0205(15) 0.0137(12) 0.000 0.0002(10) 0.000
O1A 0.0119(13) 0.0219(16) 0.0136(13) 0.000 -0.0011(11) 0.000
O3A 0.0174(10) 0.0206(12) 0.0191(10) -0.0049(9) 0.0017(8) 0.0036(9)
O1 0.041(2) 0.0171(16) 0.0134(14) 0.000 0.0054(13) 0.000
N1 0.0156(12) 0.0158(13) 0.0165(11) -0.0004(10) -0.0018(9) -0.0011(10)
N2 0.0155(11) 0.0153(12) 0.0147(11) -0.0005(9) -0.0010(9) -0.0013(10)
C1 0.0192(14) 0.0142(15) 0.0220(14) -0.0026(11) 0.0056(11) -0.0014(12)
C2 0.0187(14) 0.0126(14) 0.0265(15) 0.0022(11) 0.0033(12) 0.0022(12)
C3 0.0161(13) 0.0219(16) 0.0222(14) 0.0017(12) -0.0017(11) 0.0015(12)
C6 0.0135(13) 0.0180(15) 0.0185(13) 0.0026(11) 0.0027(11) 0.0024(11)
C11 0.0259(17) 0.0225(17) 0.0331(17) -0.0104(14) 0.0030(14) -0.0073(14)
O2 0.0202(10) 0.0292(13) 0.0166(9) -0.0030(9) -0.0003(8) -0.0022(10)
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
_geom_angle_publ_flag
O1 Cu N2 90.74(7) . 4_565 ?
O1 Cu N2 90.74(7) . . ?
N2 Cu N2 176.02(15) 4_565 . ?
O1 Cu O4A 172.38(13) . . ?
N2 Cu O4A 89.02(7) 4_565 . ?
N2 Cu O4A 89.02(7) . . ?
O1 Cu O1A 97.05(13) . 1_455 ?
N2 Cu O1A 91.74(7) 4_565 1_455 ?
N2 Cu O1A 91.74(7) . 1_455 ?
O4A Cu O1A 90.56(11) . 1_455 ?
O3A S O3A 111.15(18) 4_565 . ?
O3A S O1A 110.36(11) 4_565 . ?
O3A S O1A 110.36(10) . . ?
O3A S O4A 108.46(11) 4_565 . ?
O3A S O4A 108.46(11) . . ?
O1A S O4A 107.95(17) . . ?
S O4A Cu 114.56(16) . . ?
S O1A Cu 131.94(17) . 1_655 ?
Cu O1 H1AA 128.7 . . ?
C1 N1 N2 111.6(2) . . ?
C1 N1 H1C 124.2 . . ?
N2 N1 H1C 124.2 . . ?
C6 N2 N1 106.1(2) . . ?
C6 N2 Cu 134.8(2) . . ?
N1 N2 Cu 118.96(19) . . ?
N1 C1 C2 106.4(3) . . ?
N1 C1 C11 121.7(3) . . ?
C2 C1 C11 131.9(3) . . ?
C1 C2 C6 106.4(3) . . ?
C1 C2 H2A 126.8 . . ?
C6 C2 H2A 126.8 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C6 C2 109.5(3) . . ?
N2 C6 C3 121.6(3) . . ?
C2 C6 C3 129.0(3) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H1A O2 H1B 104.4 . . ?
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
Cu O1 1.965(3) . ?
Cu N2 1.973(3) 4_565 ?
Cu N2 1.973(3) . ?
Cu O4A 2.004(3) . ?
Cu O1A 2.257(3) 1_455 ?
S O3A 1.473(2) 4_565 ?
S O3A 1.473(2) . ?
S O1A 1.478(3) . ?
S O4A 1.488(3) . ?
O1A Cu 2.257(3) 1_655 ?
O1 H1AA 0.8986 . ?
N1 C1 1.340(4) . ?
N1 N2 1.359(3) . ?
N1 H1C 0.8600 . ?
N2 C6 1.333(4) . ?
C1 C2 1.378(4) . ?
C1 C11 1.491(4) . ?
C2 C6 1.398(4) . ?
C2 H2A 0.9300 . ?
C3 C6 1.495(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O2 H1A 0.8692 . ?
O2 H1B 0.7656 . ?
