#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004776
loop_
_publ_author_name
'Li, H.'
'Sheng, T.'
'Huang, Q.'
'Wu, X.'
_publ_section_title
;Tetrakis(3-methylpyridine)-1κN,2κN,3κN,4κN-bis(μ₄-pentathio)-1:2κ²S¹,2κS⁴,3κS²,3:4κ²S⁵;1κS^4'^,1:3κ²S^1'^,2:4κ²S^5'^,4κS^2'^-tetracopper(I)
 Bis(3-methylpyridine) Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              887
_journal_page_last               889
_journal_paper_doi               10.1107/S0108270195011462
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu4 (S5)2 (C6 H7 N1)4], 2C6 H7 N1'
_chemical_formula_moiety         'C24 H28 Cu4 N4 S10 , 2C6 H7 N'
_chemical_formula_sum            'C36 H42 Cu4 N6 S10'
_chemical_formula_weight         1133.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 126.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.395(8)
_cell_length_b                   10.804(3)
_cell_length_c                   19.201(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     4566(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5944
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3030
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)² + (0.020Fₒ)² + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3030
_reflns_number_total             5756
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1046.cif
_cod_data_source_block           kh1046a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)^2^ +
(0.020F~o~)^2^ + 1]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)^2^ + (0.020F~o~)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4565.8
_cod_database_code               2004776
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu(1) -0.08583(4) 0.0059(1) 0.14738(6) 0.042(1)
Cu(2) 0.02703(4) 0.1683(1) 0.17501(6) 0.042(2)
S(1) -0.10128(8) 0.1996(2) 0.1782(1) 0.039(2)
S(2) -0.05235(9) 0.3019(2) 0.1482(1) 0.042(5)
S(3) 0 0.4230(3) 0.25 0.049(1)
S(4) -0.01191(8) -0.0226(2) 0.1258(1) 0.037(9)
S(5) -0.05119(8) -0.1269(2) 0.2657(1) 0.040(7)
S(6) 0 -0.2476(3) 0.25 0.046(9)
N(1) -0.1646(3) -0.0749(7) 0.0427(4) 0.044(6)
N(2) 0.0500(3) 0.2755(7) 0.1084(4) 0.045(8)
N(3) -0.3693(5) 0.467(1) 0.1244(6) 0.103(1)
C(11) -0.2199(4) -0.0345(9) 0.0137(5) 0.052(2)
C(12) -0.2735(4) -0.086(1) -0.0599(6) 0.063(7)
C(13) -0.2666(5) -0.183(1) -0.1017(6) 0.068(8)
C(14) -0.2078(4) -0.226(1) -0.0683(6) 0.071(3)
C(15) -0.1593(4) -0.171(1) 0.0019(5) 0.058(6)
C(16) -0.3347(5) -0.035(1) -0.0928(9) 0.098(1)
C(21) 0.0824(4) 0.3793(9) 0.1477(5) 0.049(6)
C(22) 0.0937(4) 0.469(1) 0.1069(6) 0.061(1)
C(23) 0.0703(4) 0.447(1) 0.0202(5) 0.065(1)
C(24) 0.0386(4) 0.341(1) -0.0181(5) 0.067(5)
C(25) 0.0278(4) 0.2564(9) 0.0263(5) 0.050(9)
C(26) 0.1288(5) 0.585(1) 0.1539(8) 0.095(5)
C(31) -0.3505(5) 0.388(1) 0.0859(6) 0.067(5)
C(32) -0.2948(4) 0.335(1) 0.1317(5) 0.061(2)
C(33) -0.2562(5) 0.363(1) 0.2216(8) 0.096(8)
C(34) -0.2718(5) 0.434(1) 0.2613(6) 0.086(6)
C(35) -0.3260(5) 0.490(1) 0.2149(7) 0.095(5)
C(36) -0.2743(5) 0.249(1) 0.0939(6) 0.082(7)
H1 -0.223 0.0305 0.044 5.2
H2 -0.302 -0.2189 -0.152 6.8
H3 -0.203 -0.2933 -0.096 7.0
H4 -0.120 -0.2000 0.024 5.7
H5 -0.330 0.0309 -0.056 9.3
H6 -0.354 -0.0029 -0.150 9.3
H7 -0.359 -0.0977 -0.094 9.3
H8 0.099 0.3918 0.207 5.1
H9 0.077 0.5048 -0.010 6.5
H10 0.023 0.3249 -0.077 6.5
H11 0.004 0.1844 -0.003 5.0
H12 0.140 0.5831 0.211 9.2
H13 0.164 0.5894 0.155 9.2
H14 0.104 0.6554 0.125 9.2
H15 -0.378 0.3726 0.025 6.8
H16 -0.216 0.3288 0.256 9.6
H17 -0.245 0.4447 0.322 8.3
H18 -0.336 0.5481 0.243 9.4
H19 -0.305 0.2397 0.034 8.3
H20 -0.239 0.2805 0.103 8.3
H21 -0.266 0.1702 0.121 8.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Cu(1) S(4) 119.00(10) yes
S(1) Cu(1) S(5) 109.80(10) yes
S(1) Cu(1) N(1) 113.0(2) yes
S(4) Cu(1) S(5) 101.45(9) yes
S(4) Cu(1) N(1) 106.7(3) yes
S(5) Cu(1) N(1) 105.5(2) yes
S(2) Cu(2) S(4) 108.55(9) yes
S(2) Cu(2) N(2) 95.8(2) yes
S(4) Cu(2) N(2) 119.5(2) yes
Cu(1) S(1) S(2) 99.60(10) yes
Cu(2) S(2) S(1) 105.90(10) yes
Cu(2) S(2) S(3) 98.53(8) yes
S(1) S(2) S(3) 106.00(10) yes
Cu(1) S(4) Cu(2) 92.80(10) yes
Cu(1) S(5) S(6) 99.40(10) yes
Cu(1) N(1) C(11) 122.3(6) no
Cu(1) N(1) C(15) 118.3(6) no
C(11) N(1) C(15) 119.6(7) no
Cu(2) N(2) C(21) 117.2(7) no
Cu(2) N(2) C(25) 123.5(6) no
C(21) N(2) C(25) 118.6(9) no
C(31) N(3) C(35) 117(2) no
N(1) C(11) C(12) 122(2) no
C(11) C(12) C(13) 117.0(10) no
C(11) C(12) C(16) 121(2) no
C(13) C(12) C(16) 122.1(9) no
C(12) C(13) C(14) 119.7(8) no
C(13) C(14) C(15) 119.0(10) no
N(1) C(15) C(14) 122.0(10) no
N(2) C(21) C(22) 123.9(8) no
C(21) C(22) C(23) 117.0(9) no
C(21) C(22) C(26) 121(2) no
C(23) C(22) C(26) 122.0(10) no
C(22) C(23) C(24) 118(2) no
C(23) C(24) C(25) 121.4(9) no
N(2) C(25) C(24) 120.7(8) no
N(3) C(31) C(32) 122.7(9) no
C(31) C(32) C(33) 116.0(10) no
C(31) C(32) C(36) 124.0(8) no
C(33) C(32) C(36) 120.4(9) no
C(32) C(33) C(34) 124(2) no
C(33) C(34) C(35) 120(2) no
N(3) C(35) C(34) 122.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) S(1) . 2.282(3) yes
Cu(1) S(4) . 2.317(3) yes
Cu(1) S(5) . 2.356(2) yes
Cu(1) N(1) . 2.073(6) yes
Cu(2) S(2) . 2.397(3) yes
Cu(2) S(4) . 2.255(2) yes
Cu(2) N(2) . 2.082(9) yes
S(1) S(2) . 2.067(4) yes
S(2) S(3) . 2.062(3) yes
S(4) S(5) 4_555 2.076(5) yes
S(5) S(6) . 2.064(3) yes
Cu(1) Cu(1) 4_555 3.9480(10) yes
Cu(1) Cu(2) . 3.312(2) yes
Cu(2) Cu(1) 4_555 3.2810(10) yes
Cu(2) Cu(2) 4_555 3.9450(10) yes
N(1) C(11) . 1.340(10) no
N(1) C(15) . 1.360(10) no
N(2) C(21) . 1.350(10) no
N(2) C(25) . 1.320(10) no
N(3) C(31) . 1.41(3) no
N(3) C(35) . 1.430(10) no
C(11) C(12) . 1.41(2) no
C(12) C(13) . 1.40(2) no
C(12) C(16) . 1.51(2) no
C(13) C(14) . 1.41(2) no
C(14) C(15) . 1.350(10) no
C(21) C(22) . 1.39(2) no
C(22) C(23) . 1.400(10) no
C(22) C(26) . 1.51(2) no
C(23) C(24) . 1.360(10) no
C(24) C(25) . 1.39(2) no
C(31) C(32) . 1.360(10) no
C(32) C(33) . 1.420(10) no
C(32) C(36) . 1.49(2) no
C(33) C(34) . 1.32(2) no
C(34) C(35) . 1.34(2) no
