#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:22:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346602.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_4346602
loop_
_publ_author_name
'Hassanein, K.'
'Amo-Ochoa, P'
'Gómez-García, C J'
'Delgado, S.'
'Castillo, O.'
'Ocón, P'
'Martínez, J I'
'Perles, J.'
'Zamora, F.'
_publ_contact_author
;
 Pilar Amo-Ochoa. 
 Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid.
 E-28049 Madrid, Spain
;
_publ_section_title
;
 Halo and Pseudohalo Cu(I)-Pyridinato Double Chains with Tunable Physical
 Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10738
_journal_page_last               10747
_journal_paper_doi               10.1021/acs.inorgchem.5b01754
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H5 Cu N4 O2 S'
_chemical_formula_structural     'C6 H5 Cu N4 O2 S'
_chemical_formula_sum            'C6 H5 Cu N4 O2 S'
_chemical_formula_weight         260.74
_chemical_name_systematic
;
catena-poly[(2-amino-5-nitropyridine-kN1)(mu3-thiocyanato-kN:kS:kS)copper(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.1290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.89850(10)
_cell_length_b                   14.2513(3)
_cell_length_c                   10.8843(2)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.4214
_cell_measurement_theta_min      2.4083
_cell_volume                     883.24(3)
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Bruker (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16366
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0221
_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)+(0.0270P)²+0.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1504
_reflns_number_total             1614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01754_si_002.cif
_cod_data_source_block           compound-6
_cod_database_code               4346602
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.14272(4) 0.575014(19) 0.56554(3) 0.04375(12) Uani 1 1 d .
S1 S 1.07104(8) 0.52641(4) 0.33646(5) 0.03367(14) Uani 1 1 d .
C1 C 1.3388(3) 0.48363(14) 0.35290(18) 0.0289(4) Uani 1 1 d .
N1 N 1.5260(3) 0.45516(13) 0.36559(18) 0.0371(4) Uani 1 1 d .
N11 N 1.0060(3) 0.70572(11) 0.55713(16) 0.0301(4) Uani 1 1 d .
C12 C 1.1280(3) 0.77958(14) 0.6192(2) 0.0319(4) Uani 1 1 d .
N12 N 1.3489(3) 0.76410(14) 0.68639(19) 0.0441(5) Uani 1 1 d .
H12A H 1.4083 0.7088 0.6890 0.053 Uiso 1 1 calc R
H12B H 1.4318 0.8094 0.7271 0.053 Uiso 1 1 calc R
C13 C 1.0262(4) 0.86975(15) 0.6127(2) 0.0417(5) Uani 1 1 d .
H13 H 1.1134 0.9198 0.6553 0.050 Uiso 1 1 calc R
C14 C 0.8020(4) 0.88309(15) 0.5443(2) 0.0400(5) Uani 1 1 d .
H14 H 0.7316 0.9418 0.5399 0.048 Uiso 1 1 calc R
C15 C 0.6796(3) 0.80623(14) 0.4807(2) 0.0324(4) Uani 1 1 d .
N15 N 0.4385(3) 0.81601(14) 0.40682(18) 0.0419(4) Uani 1 1 d .
O151 O 0.3471(3) 0.74981(15) 0.3408(2) 0.0676(6) Uani 1 1 d .
O152 O 0.3359(3) 0.88926(14) 0.41465(19) 0.0603(5) Uani 1 1 d .
C16 C 0.7852(3) 0.72015(14) 0.48908(19) 0.0317(4) Uani 1 1 d .
H16 H 0.7001 0.6698 0.4458 0.038 Uiso 1 1 calc 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'
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
N1 Cu1 N11 124.63(7) 3_866 .
N1 Cu1 S1 107.01(6) 3_866 3_766
N11 Cu1 S1 109.41(5) . 3_766
N1 Cu1 S1 102.29(6) 3_866 .
N11 Cu1 S1 104.29(5) . .
S1 Cu1 S1 108.025(18) 3_766 .
N1 Cu1 Cu1 115.29(6) 3_866 3_766
N11 Cu1 Cu1 119.34(5) . 3_766
S1 Cu1 Cu1 56.699(16) 3_766 3_766
S1 Cu1 Cu1 51.326(15) . 3_766
C1 S1 Cu1 109.49(7) . 3_766
C1 S1 Cu1 94.89(7) . .
Cu1 S1 Cu1 71.975(18) 3_766 .
N1 C1 S1 178.9(2) . .
C1 N1 Cu1 163.40(17) . 3_866
C16 N11 C12 118.16(17) . .
C16 N11 Cu1 119.11(13) . .
C12 N11 Cu1 122.73(13) . .
N12 C12 N11 117.44(18) . .
N12 C12 C13 121.25(19) . .
N11 C12 C13 121.31(18) . .
C12 N12 H12A 120.0 . .
C12 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
C14 C13 C12 119.9(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 118.0(2) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
C16 C15 C14 120.28(19) . .
C16 C15 N15 119.20(19) . .
C14 C15 N15 120.51(19) . .
O152 N15 O151 123.4(2) . .
O152 N15 C15 118.5(2) . .
O151 N15 C15 118.12(19) . .
N11 C16 C15 122.41(19) . .
N11 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9493(17) 3_866
Cu1 N11 2.0223(16) .
Cu1 S1 2.3493(6) 3_766
Cu1 S1 2.5150(6) .
Cu1 Cu1 2.8615(6) 3_766
S1 C1 1.6586(19) .
S1 Cu1 2.3493(6) 3_766
C1 N1 1.150(3) .
N1 Cu1 1.9493(17) 3_866
N11 C16 1.336(3) .
N11 C12 1.352(3) .
C12 N12 1.336(3) .
C12 C13 1.412(3) .
N12 H12A 0.8600 .
N12 H12B 0.8600 .
C13 C14 1.351(3) .
C13 H13 0.9300 .
C14 C15 1.393(3) .
C14 H14 0.9300 .
C15 C16 1.368(3) .
C15 N15 1.446(3) .
N15 O152 1.221(3) .
N15 O151 1.223(3) .
C16 H16 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12A N1 0.86 2.47 3.293(3) 161.6 3_866
N12 H12B S1 0.86 2.66 3.4901(19) 163.8 4_676
