#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/40/7104067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104067
loop_
_publ_author_name
'Wagner Matthias'
'Jan W. Bats'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Gunter Margraf'
_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       ω
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu -0.11817(3) -0.11817(3) -0.11817(3) 0.01736(10) Uani 1 3 d S . .
N N 0.01181(17) 0.01181(17) 0.01181(17) 0.0211(4) Uani 1 3 d S . .
Cl Cl -0.26265(4) -0.26265(4) -0.26265(4) 0.02018(13) Uani 1 3 d S . .
H H 0.075(4) -0.035(5) 0.082(4) 0.036(9) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.01736(10) 0.01736(10) 0.01736(10) -0.00241(7) -0.00241(7) -0.00241(7)
N 0.0211(4) 0.0211(4) 0.0211(4) -0.0033(5) -0.0033(5) -0.0033(5)
Cl 0.02018(13) 0.02018(13) 0.02018(13) -0.00347(13) -0.00347(13) -0.00347(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Cu Cl 180.00(11) . . ?
N Cu Cu 92.552(10) . 16_444 ?
Cl Cu Cu 87.448(10) . 16_444 ?
N Cu Cu 92.552(10) . 14_444 ?
Cl Cu Cu 87.448(10) . 14_444 ?
Cu Cu Cu 119.804(2) 16_444 14_444 ?
N Cu Cu 92.552(10) . 15_444 ?
Cl Cu Cu 87.448(10) . 15_444 ?
Cu Cu Cu 119.804(2) 16_444 15_444 ?
Cu Cu Cu 119.803(2) 14_444 15_444 ?
Cu N H 118(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N 1.894(3) . ?
Cu Cl 2.1054(8) . ?
Cu Cu 2.9791(3) 16_444 ?
Cu Cu 2.9791(3) 14_444 ?
Cu Cu 2.9791(3) 15_444 ?
N H 0.88(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H Cl 0.89(4) 2.66(4) 3.528(2) 167(3) 4_545
