Halo and Pseudohalo Cu(I)-Pyridinato Double Chains with Tunable Physical Properties.
Hassanein, K.; Amo-Ochoa, P; Gómez-García, C J; Delgado, S.; Castillo, O.; Ocón, P; Martínez, J I; Perles, J.; Zamora, F.; Inorganic chemistry 54 (2015) 10738–10747; doi:10.1021/acs.inorgchem.5b01754

data_4346602
_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/[\s^2^(Fo^2^)+(0.0270P)^2^+0.6167P] where P=(Fo^2^+2Fc^2^)/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