Poly[μ-2-aminopyrazine-κ^2^<i>N</i>^1^:<i>N</i>^4^-μ-cyanido-copper(I)]: a three-dimensional network from laboratory powder diffraction data
Pagola, Silvina; Pike, Robert D.; deKrafft, Kathryn; Tronic, Tristan A.; Acta Crystallographica Section C 64 (2008) m134–m136; doi:10.1107/S010827010800231X

data_2016475
_publ_section_title
;
 Poly[\m-2-aminopyrazine-\k^2^<i>N</i>^1^:<i>N</i>^4^-\m-cyanido-copper(I)]:
 a three-dimensional network from laboratory powder diffraction data
;
_journal_coeditor_code           FA3122
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m134
_journal_page_last               m136
_journal_paper_doi               10.1107/S010827010800231X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C1 N1) (C4 H5 N3)]'
_chemical_formula_moiety         'C5 H5 Cu N4'
_chemical_formula_sum            'C5 H5 Cu N4'
_chemical_formula_weight         184.68
_chemical_name_systematic
;
Poly[\m-2-aminopyrazine-\k^2^N^1^:N^4^-\m-cyanido-copper(I)]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.536(1)
_cell_length_b                   6.7868(7)
_cell_length_c                   8.3073(9)
_cell_measurement_pressure       101
_cell_measurement_temperature    298
_cell_volume                     650.40(11)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'Philips X'Pert Data Collector Software'
_computing_data_reduction        'GSAS (Larson & Von Dreele, 2000)'
_computing_molecular_graphics
;
Mercury (Version 1.4.2; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Version 1.5.1_c_beta; Westrip, 2008)
;
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_solution
;
EXPO2004 (Altomare <i>et al.</i>,  2004) and PSSP (Stephens & Pagola,
unpublished results)
;
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Philips Analytical X'Pert Pro MRD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_max       9
_exptl_absorpt_coefficient_mu    4.068
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             368.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_char_particle_morphology     'fine powder'
_pd_meas_2theta_range_inc        0.025
_pd_meas_2theta_range_max        135.00
_pd_meas_2theta_range_min        14.00
_pd_meas_scan_method             step
_pd_phase_name                   CuCNPyzNH2
_pd_prep_cool_rate               0
_pd_prep_pressure                101
_pd_prep_temperature             298
_pd_proc_info_excluded_regions   none
_pd_proc_ls_pref_orient_corr
'March--Dollase as implemented in GSAS along the (111) axis'
_pd_proc_ls_profile_function
;
Pseudovoigt (Thompson <i>et al.</i>,  1987), with asymmetry correction
from Finger <i>et al.</i> (1994) and microstrain broadening as
reported by Stephens
(1999).
;
_pd_proc_ls_prof_R_factor        0.0174
_pd_proc_ls_prof_wR_expected     0.0149
_pd_proc_ls_prof_wR_factor       0.0257
_pd_proc_wavelength              1.5418
_pd_spec_mounting                'packed powder in flat plate holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              27
_pd_spec_size_equat              27
_pd_spec_size_thick              2
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.0834
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1246
_cod_data_source_file            fa3122.cif
_cod_data_source_block           I
_cod_original_cell_volume        650.4(1)
_cod_database_code               2016475