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_4319098
_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_moiety         Cu3Cl2CNPz
_chemical_formula_sum            'C10 H8 Cl4 Cu6 N6'
_chemical_formula_weight         735.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.6350(7)
_cell_length_b                   17.160(3)
_cell_length_c                   6.9800(14)
_cell_measurement_temperature    293(2)
_cell_volume                     435.37(14)
_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  0.1183
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1947
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    7.816
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_F_000             352
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+4.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1821
_refine_ls_wR_factor_obs         0.1659
_reflns_number_observed          560
_reflns_number_total             642
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000185a_1.cif
_cod_data_source_block           sgb1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+4.1061P] 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^)+(0.0985P)^2^+4.1061P] 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        435.37(15)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4319098