#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:57:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179497 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339486.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_4339486
loop_
_publ_author_name
'Li, Pei-Xin'
'Jiang, Hai-Long'
'Feng, Mei-Ling'
'Mao, Jiang-Gao'
_publ_section_title
;
 New organically templated copper(I) sulfites: the role of sulfite anion
 as both soft and hard ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8302
_journal_page_last               8308
_journal_paper_doi               10.1021/ic7009622
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C4 H18 Br Cu2 N2 Na O9 S2'
_chemical_formula_weight         532.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.592(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.267(4)
_cell_length_b                   19.993(9)
_cell_length_c                   6.752(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1520.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11024
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.107
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0026(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+15.2953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                2895
_reflns_number_total             3422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7009622-file002.cif
_cod_data_source_block           Cu-Na-Br-SO3-pip
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1521.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.57173(9) 0.75277(5) 0.69312(15) 0.0359(3) Uani 1 1 d .
Cu2 Cu 0.85111(10) 0.75078(5) 0.69381(15) 0.0374(3) Uani 1 1 d .
Na1 Na 0.2091(3) 0.74802(15) 0.2549(5) 0.0323(7) Uani 1 1 d .
Br1 Br 0.71067(6) 0.68893(3) 0.93741(10) 0.0248(2) Uani 1 1 d .
S1 S 0.95301(14) 0.67363(8) 0.5398(2) 0.0211(4) Uani 1 1 d .
S2 S 0.46617(13) 0.67653(8) 0.5370(2) 0.0205(3) Uani 1 1 d .
C1 C 0.6937(10) 0.5131(5) 0.6401(16) 0.058(3) Uani 1 1 d .
H1A H 0.6167 0.4918 0.6260 0.070 Uiso 1 1 calc R
H1B H 0.6985 0.5334 0.7703 0.070 Uiso 1 1 calc R
C2 C 0.7859(7) 0.4324(4) 0.4148(12) 0.0346(17) Uani 1 1 d .
H2A H 0.8467 0.3984 0.4015 0.041 Uiso 1 1 calc R
H2B H 0.7092 0.4115 0.3925 0.041 Uiso 1 1 calc R
C3 C 0.8044(8) 0.4856(4) 0.2677(13) 0.0399(18) Uani 1 1 d .
H3A H 0.8038 0.4667 0.1353 0.048 Uiso 1 1 calc R
H3B H 0.8807 0.5069 0.2904 0.048 Uiso 1 1 calc R
C4 C 0.7083(7) 0.5648(4) 0.4853(16) 0.049(2) Uani 1 1 d .
H4A H 0.6450 0.5974 0.4965 0.059 Uiso 1 1 calc R
H4B H 0.7831 0.5878 0.5067 0.059 Uiso 1 1 calc R
N1 N 0.7911(10) 0.4616(5) 0.6181(14) 0.074(3) Uani 1 1 d .
H1C H 0.8623 0.4809 0.6389 0.089 Uiso 1 1 calc R
H1D H 0.7820 0.4290 0.7086 0.089 Uiso 1 1 calc R
N2 N 0.7061(8) 0.5365(4) 0.2866(14) 0.063(2) Uani 1 1 d .
H2C H 0.7158 0.5692 0.1967 0.076 Uiso 1 1 calc R
H2D H 0.6355 0.5168 0.2632 0.076 Uiso 1 1 calc R
O1 O 0.8981(5) 0.6645(3) 0.3343(7) 0.0305(11) Uani 1 1 d .
O2 O 0.9448(5) 0.6044(3) 0.6292(8) 0.0363(12) Uani 1 1 d .
O3 O 1.0811(5) 0.6884(3) 0.5121(9) 0.0364(12) Uani 1 1 d .
O4 O 0.5274(5) 0.6633(2) 0.3378(7) 0.0292(11) Uani 1 1 d .
O5 O 0.3412(5) 0.6950(3) 0.4913(9) 0.0395(13) Uani 1 1 d .
O6 O 0.4643(5) 0.6081(3) 0.6329(8) 0.0346(12) Uani 1 1 d .
O1W O 0.2089(5) 0.8325(3) 0.4974(8) 0.0346(12) Uani 1 1 d .
H1WB H 0.2637 0.8605 0.4735 0.052 Uiso 1 1 d R
H1WA H 0.1420 0.8522 0.4960 0.052 Uiso 1 1 d R
O2W O 0.0064(5) 0.9076(3) 0.5341(8) 0.0388(13) Uani 1 1 d .
H2WA H -0.0501 0.8945 0.4591 0.058 Uiso 1 1 d R
H2WB H -0.0152 0.9055 0.6542 0.058 Uiso 1 1 d R
O3W O 0.4135(5) 0.9086(3) 0.5337(8) 0.0391(13) Uani 1 1 d .
H3WA H 0.4289 0.9356 0.4401 0.059 Uiso 1 1 d R
H3WB H 0.4699 0.8807 0.5464 0.059 Uiso 1 1 d R
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'
Na Na 0.0362 0.0249 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O4 Cu1 S2 132.66(17) 4_576 .
O4 Cu1 Br1 104.66(16) 4_576 .
S2 Cu1 Br1 106.48(6) . .
O4 Cu1 Br1 95.86(15) 4_576 4_575
S2 Cu1 Br1 108.49(6) . 4_575
Br1 Cu1 Br1 106.09(5) . 4_575
O1 Cu2 S1 132.87(17) 4_576 .
O1 Cu2 Br1 105.12(15) 4_576 .
S1 Cu2 Br1 106.86(7) . .
O1 Cu2 Br1 94.51(15) 4_576 4_575
S1 Cu2 Br1 108.97(6) . 4_575
Br1 Cu2 Br1 105.56(5) . 4_575
O1W Na1 O1W 176.9(2) . 4_575
O1W Na1 O5 81.9(2) . .
O1W Na1 O5 100.5(2) 4_575 .
O1W Na1 O3 95.0(2) . 4_475
O1W Na1 O3 82.5(2) 4_575 4_475
O5 Na1 O3 175.4(2) . 4_475
O1W Na1 O3 81.8(2) . 1_455
O1W Na1 O3 100.7(2) 4_575 1_455
O5 Na1 O3 72.3(2) . 1_455
O3 Na1 O3 110.7(2) 4_475 1_455
O1W Na1 O5 99.6(2) . 4_575
O1W Na1 O5 77.9(2) 4_575 4_575
O5 Na1 O5 106.9(2) . 4_575
O3 Na1 O5 70.15(19) 4_475 4_575
O3 Na1 O5 178.3(2) 1_455 4_575
O1W Na1 Na1 132.8(2) . 4_575
O1W Na1 Na1 44.14(15) 4_575 4_575
O5 Na1 Na1 131.63(17) . 4_575
O3 Na1 Na1 48.90(14) 4_475 4_575
O3 Na1 Na1 133.97(16) 1_455 4_575
O5 Na1 Na1 45.44(14) 4_575 4_575
O1W Na1 Na1 44.54(15) . 4_576
O1W Na1 Na1 138.5(2) 4_575 4_576
O5 Na1 Na1 49.93(15) . 4_576
O3 Na1 Na1 129.33(17) 4_475 4_576
O3 Na1 Na1 47.74(14) 1_455 4_576
O5 Na1 Na1 132.93(16) 4_575 4_576
Na1 Na1 Na1 177.3(2) 4_575 4_576
Cu1 Br1 Cu2 74.45(5) . .
Cu1 Br1 Cu1 80.76(4) . 4_576
Cu2 Br1 Cu1 125.20(5) . 4_576
Cu1 Br1 Cu2 123.24(5) . 4_576
Cu2 Br1 Cu2 80.37(4) . 4_576
Cu1 Br1 Cu2 73.80(5) 4_576 4_576
O3 S1 O2 107.2(3) . .
O3 S1 O1 107.1(3) . .
O2 S1 O1 103.2(3) . .
O3 S1 Cu2 115.7(2) . .
O2 S1 Cu2 114.8(2) . .
O1 S1 Cu2 107.8(2) . .
O5 S2 O6 107.3(3) . .
O5 S2 O4 107.1(3) . .
O6 S2 O4 103.1(3) . .
O5 S2 Cu1 115.8(3) . .
O6 S2 Cu1 115.6(2) . .
O4 S2 Cu1 107.0(2) . .
C4 C1 N1 108.7(8) . .
C3 C2 N1 109.5(7) . .
C2 C3 N2 108.7(7) . .
N2 C4 C1 112.3(7) . .
C2 N1 C1 109.5(8) . .
C4 N2 C3 109.5(7) . .
S1 O1 Cu2 115.6(3) . 4_575
S1 O2 O2W 116.7(3) . 4_676
S1 O3 Na1 124.7(3) . 4_676
S1 O3 Na1 137.0(3) . 1_655
Na1 O3 Na1 83.36(17) 4_676 1_655
S2 O4 Cu1 113.4(3) . 4_575
S2 O5 Na1 145.4(4) . .
S2 O5 Na1 121.1(3) . 4_576
Na1 O5 Na1 84.64(18) . 4_576
S2 O6 O3W 121.7(3) . 4_576
Na1 O1W Na1 91.32(18) . 4_576
Na1 O1W O2W 117.5(3) . .
Na1 O1W O2W 107.4(2) 4_576 .
Na1 O1W O3W 116.7(3) . .
Na1 O1W O3W 108.3(2) 4_576 .
O2W O1W O3W 112.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 2.008(5) 4_576
Cu1 S2 2.1964(19) .
Cu1 Br1 2.5975(14) .
Cu1 Br1 2.6165(13) 4_575
Cu2 O1 2.009(5) 4_576
Cu2 S1 2.1919(19) .
Cu2 Br1 2.6063(14) .
Cu2 Br1 2.6263(14) 4_575
Na1 O1W 2.352(6) .
Na1 O1W 2.369(6) 4_575
Na1 O5 2.417(6) .
Na1 O3 2.516(6) 4_475
Na1 O3 2.562(6) 1_455
Na1 O5 2.596(6) 4_575
Na1 Na1 3.3771(14) 4_575
Na1 Na1 3.3771(14) 4_576
Br1 Cu1 2.6165(13) 4_576
Br1 Cu2 2.6263(14) 4_576
S1 O3 1.487(5) .
S1 O2 1.513(5) .
S1 O1 1.524(5) .
S2 O5 1.485(5) .
S2 O6 1.515(5) .
S2 O4 1.541(5) .
C1 C4 1.480(15) .
C1 N1 1.513(14) .
C2 C3 1.472(11) .
C2 N1 1.492(12) .
C3 N2 1.510(12) .
C4 N2 1.456(13) .
O1 Cu2 2.009(5) 4_575
O2 O2W 2.824(8) 4_676
O3 Na1 2.516(6) 4_676
O3 Na1 2.562(6) 1_655
O4 Cu1 2.008(5) 4_575
O5 Na1 2.596(6) 4_576
O6 O3W 2.792(8) 4_576
O1W Na1 2.369(6) 4_576
O1W O2W 2.745(8) .
O1W O3W 2.770(8) .
