#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:56:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219215.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_7219215
loop_
_publ_author_name
'Liu, Beibei'
'Bai, Liang'
'Lin, Xiaoling'
'Li, Kaixuan'
'Huang, Hui'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 Crystal engineering towards the luminescence property trimming of hybrid
 coordination polymers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1686
_journal_paper_doi               10.1039/C4CE02121E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C3 H5 Cl Cu2 N4 S'
_chemical_formula_sum            'C3 H5 Cl Cu2 N4 S'
_chemical_formula_weight         291.70
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-15 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1796(17)
_cell_length_b                   8.4442(14)
_cell_length_c                   17.314(3)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.42
_cell_volume                     1591.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5130
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  0.3214
_exptl_absorpt_correction_T_min  0.3214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0351
_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)+(0.0208P)²+12.4762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1799
_reflns_number_total             1946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02121e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219212--7219215.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.14921(4) 0.26803(6) 0.31535(3) 0.02230(13) Uani 1 1 d .
Cu2 Cu 0.14155(5) 0.38362(7) 0.50410(3) 0.02943(15) Uani 1 1 d .
Cl1 Cl 0.29311(8) 0.36282(11) 0.42446(5) 0.02234(19) Uani 1 1 d .
S1 S 0.15929(8) -0.00452(11) 0.30266(5) 0.01798(18) Uani 1 1 d .
N1 N 0.1237(3) 0.3561(4) 0.20402(17) 0.0177(6) Uani 1 1 d .
N2 N -0.0137(3) 0.3291(4) 0.34571(18) 0.0195(6) Uani 1 1 d .
N3 N -0.0150(3) 0.3851(4) 0.41638(17) 0.0173(6) Uani 1 1 d .
N4 N -0.1241(3) 0.4548(4) 0.41412(17) 0.0178(6) Uani 1 1 d .
C1 C 0.3111(3) -0.0660(4) 0.3393(2) 0.0145(6) Uani 1 1 d .
C2 C 0.0890(4) -0.0848(5) 0.3792(3) 0.0296(9) Uani 1 1 d .
H2A H 0.1309 -0.0426 0.4303 0.036 Uiso 1 1 calc R
H2B H 0.0039 -0.0510 0.3691 0.036 Uiso 1 1 calc R
C3 C 0.0939(7) -0.2617(7) 0.3824(5) 0.071(2) Uani 1 1 d .
H3A H 0.0559 -0.2987 0.4234 0.106 Uiso 1 1 calc R
H3B H 0.1780 -0.2959 0.3934 0.106 Uiso 1 1 calc R
H3C H 0.0510 -0.3042 0.3323 0.106 Uiso 1 1 calc 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
Cu1 0.0209(2) 0.0273(3) 0.0185(2) 0.00281(18) 0.00405(17) 0.00667(18)
Cu2 0.0248(3) 0.0408(3) 0.0201(2) -0.0088(2) -0.00024(18) 0.0128(2)
Cl1 0.0172(4) 0.0282(5) 0.0212(4) -0.0007(3) 0.0035(3) 0.0020(3)
S1 0.0135(4) 0.0200(4) 0.0192(4) 0.0004(3) 0.0009(3) 0.0027(3)
N1 0.0128(13) 0.0243(16) 0.0149(13) 0.0032(11) 0.0009(10) -0.0025(11)
N2 0.0156(14) 0.0249(16) 0.0168(14) -0.0033(12) 0.0013(11) 0.0042(12)
N3 0.0143(13) 0.0223(15) 0.0142(13) -0.0015(11) 0.0011(10) 0.0025(11)
N4 0.0134(13) 0.0218(15) 0.0170(14) -0.0020(11) 0.0010(11) 0.0057(11)
C1 0.0120(15) 0.0125(15) 0.0175(15) -0.0018(12) 0.0001(12) 0.0039(12)
C2 0.0198(18) 0.037(2) 0.034(2) 0.0080(18) 0.0107(16) -0.0017(16)
C3 0.069(4) 0.035(3) 0.120(6) 0.030(4) 0.048(4) 0.000(3)
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
N1 Cu1 N2 102.03(12) . .
N1 Cu1 S1 105.89(10) . .
N2 Cu1 S1 109.61(10) . .
N1 Cu1 Cl1 124.63(9) . .
N2 Cu1 Cl1 101.17(9) . .
S1 Cu1 Cl1 112.28(4) . .
N4 Cu2 N3 108.46(12) 5_566 .
N4 Cu2 Cl1 130.06(10) 5_566 .
N3 Cu2 Cl1 99.75(9) . .
N4 Cu2 Cl1 106.69(9) 5_566 7_556
N3 Cu2 Cl1 119.25(10) . 7_556
Cl1 Cu2 Cl1 93.39(4) . 7_556
Cu1 Cl1 Cu2 92.47(4) . .
Cu1 Cl1 Cu2 100.93(4) . 7_556
Cu2 Cl1 Cu2 86.61(4) . 7_556
C1 S1 C2 99.75(18) . .
C1 S1 Cu1 108.93(12) . .
C2 S1 Cu1 105.24(16) . .
C1 N1 N2 105.0(3) 4 2
C1 N1 Cu1 137.8(2) 4 .
N2 N1 Cu1 117.1(2) 2 .
N3 N2 N1 109.4(3) . 2
N3 N2 Cu1 121.4(2) . .
N1 N2 Cu1 127.3(2) 2 .
N2 N3 N4 109.4(3) . .
N2 N3 Cu2 120.1(2) . .
N4 N3 Cu2 129.9(2) . .
C1 N4 N3 104.8(3) 3_455 .
C1 N4 Cu2 130.7(2) 3_455 5_566
N3 N4 Cu2 120.6(2) . 5_566
N1 C1 N4 111.3(3) 4_545 3_545
N1 C1 S1 123.5(3) 4_545 .
N4 C1 S1 125.2(3) 3_545 .
C3 C2 S1 112.4(4) . .
C3 C2 H2A 109.1 . .
S1 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
S1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.025(3) .
Cu1 N2 2.073(3) .
Cu1 S1 2.3171(11) .
Cu1 Cl1 2.3268(10) .
Cu2 N4 2.007(3) 5_566
Cu2 N3 2.040(3) .
Cu2 Cl1 2.4221(11) .
Cu2 Cl1 2.4459(11) 7_556
Cl1 Cu2 2.4459(11) 7_556
S1 C1 1.751(3) .
S1 C2 1.819(4) .
N1 C1 1.333(4) 4
N1 N2 1.350(4) 2
N2 N3 1.315(4) .
N2 N1 1.350(4) 2
N3 N4 1.347(4) .
N4 C1 1.344(4) 3_455
N4 Cu2 2.007(3) 5_566
C1 N1 1.333(4) 4_545
C1 N4 1.344(4) 3_545
C2 C3 1.495(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
