Hydrothermal Syntheses, Structures, and Properties of [Cu3Cl2CN(pyrazine)] and Copper(I) Halide Pyrazine Polymers
Nicole S. Persky; Jessica M. Chow; Karalee A. Poschmann; Nanette N. Lacuesta; Sarah L. Stoll; Simon G. Bott; Steven Obrey; Inorganic Chemistry 40 (2001) 29–35; doi:10.1021/ic000185a

data_4319099
_publ_section_title
;
 Hydrothermal Syntheses, Structures, and Properties of
 [Cu3Cl2CN(pyrazine)] and Copper(I) Halide Pyrazine Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              29
_journal_page_last               35
_journal_paper_doi               10.1021/ic000185a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     Cu2Br2Pz
_chemical_formula_sum            'C4 H4 Br2 Cu2 N2'
_chemical_formula_weight         366.99
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                71.69(3)
_cell_angle_beta                 70.71(3)
_cell_angle_gamma                85.43(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9671(14)
_cell_length_b                   7.849(2)
_cell_length_c                   8.099(2)
_cell_measurement_temperature    293(2)
_cell_volume                     396.72(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1555
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    15.349
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_F_000             340
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.0287(56)
_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_all   0.903
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2678
_refine_ls_wR_factor_obs         0.2048
_reflns_number_observed          542
_reflns_number_total             1126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000185a_2.cif
_cod_data_source_block           pp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        396.75(14)
_cod_database_code               4319099