One- and three-dimensional infinite arrays of Cu(I) centres exhibited by [Cu(NH3)2]Br and [Cu(NH3)Cl] in the solid state.
Wagner Matthias; Jan W. Bats; Michael Bolte; Hans-Wolfram Lerner; Gunter Margraf; Chemical communications (Cambridge, England)  (2003) –; doi:10.1039/b212517j

data_7104067
_publ_section_title
;
One- and three-dimensional infinite arrays of Cu(I)
centres exhibited by [Cu(NH3)2]Br and [Cu(NH3)Cl] in the solid state.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b212517j
_journal_year                    2003
_chemical_formula_sum            'Cl Cu H3 N'
_chemical_formula_weight         116.02
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4135(8)
_cell_length_b                   8.4135(8)
_cell_length_c                   8.4135(8)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     595.57(10)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        37.10
_diffrn_reflns_theta_max         37.10
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         131
_exptl_absorpt_coefficient_mu    7.898
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   'numerical (SHELXTL, Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0172(16)
_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    'H atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                485
_reflns_number_total             505
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b212517j.txt
_cod_data_source_block           margraf2
_cod_original_sg_symbol_H-M      'I 213'
_cod_original_formula_sum        'H3 Cl Cu N'
_cod_database_code               7104067