In situ solid state formation of copper(I) coordination polymers by thermal reduction of copper(II) precursor compounds: structure and reactivity of [Cu(NCS)2(pyrimidine)2]n
Wriedt, Mario; Näther, Christian; Dalton Transactions  (2009) 10192–10198; doi:10.1039/b909838k

data_7002864
_publ_section_title
;
 In situ solid state formation of copper(I) coordination polymers by
 thermal reduction of copper(II) precursor compounds: structure and
 reactivity of [Cu(NCS)2(pyrimidine)2]n
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10192
_journal_page_last               10198
_journal_paper_doi               10.1039/b909838k
_journal_year                    2009
_chemical_formula_moiety         'C10 H8 Cu N6 S2'
_chemical_formula_sum            'C10 H8 Cu N6 S2'
_chemical_formula_weight         339.88
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)
-bis(pyrimidine-N)-copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.879(9)
_cell_angle_beta                 97.745(9)
_cell_angle_gamma                115.761(8)
_cell_formula_units_Z            4
_cell_length_a                   9.3335(7)
_cell_length_b                   9.3730(7)
_cell_length_c                   17.1942(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      7.5
_cell_volume                     1309.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10205
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4258
_reflns_number_total             4967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909838k.txt
_cod_data_source_block           ss109
_cod_original_cell_volume        1309.69(17)
_cod_database_code               7002864