#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:51:05 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700387.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_7700387
loop_
_publ_author_name
'Shi, Taqing'
'Xu, Ye'
'Zou, Ya-Jing'
'Wang, Zhao-Xi'
_publ_section_title
;
 Synthesis, structure and magnetic properties of copper(ii) azide.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11186
_journal_page_last               11190
_journal_paper_doi               10.1039/c9dt01450k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cu N6'
_chemical_formula_sum            'Cu N6'
_chemical_formula_weight         147.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_block_doi                 10.5517/ccdc.csd.cc1n5sby
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.486(3)
_cell_length_b                   3.0841(6)
_cell_length_c                   9.0857(18)
_cell_measurement_reflns_used    1132
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.70
_cell_volume                     377.89(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1862
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.954
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.608
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+0.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                378
_reflns_number_total             403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01450k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700387.cif.
;
_cod_database_code               7700387
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.400
_shelx_estimated_absorpt_t_max   0.577
_shelxl_version_number           2014-3
_shelx_res_file
;
TITL 2 in Pnma
CELL 0.71073  13.4858   3.0841   9.0857  90.000  90.000  90.000
ZERR    4.00   0.0027   0.0006   0.0018   0.000   0.000   0.000
LATT 1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, 0.5-Z
SFAC N  Cu
UNIT 24 4
OMIT  -3.00  50.10
L.S. 14
ACTA
BOND
FMAP 2
PLAN 5
size 0.20 0.14 0.11
TEMP 0
WGHT    0.021500    0.209600
FVAR       0.78728
CU1   2    0.103314    0.250000    0.919938    10.50000    0.02303    0.01204 =
         0.03112    0.00000   -0.00604    0.00000
N4    1    0.178006   -0.250000    1.003338    10.50000    0.02636    0.01644 =
         0.04179    0.00000   -0.01401    0.00000
N5    1    0.247129   -0.250000    1.088163    10.50000    0.03186    0.01421 =
         0.03604    0.00000   -0.00514    0.00000
N6    1    0.312445   -0.250000    1.166796    10.50000    0.05675    0.03698 =
         0.06161    0.00000   -0.03273    0.00000
N1    1    0.021709    0.750000    0.848543    10.50000    0.02211    0.01604 =
         0.02872    0.00000   -0.00671    0.00000
N2    1   -0.030964    0.750000    0.739636    10.50000    0.05514    0.02355 =
         0.04385    0.00000   -0.01911    0.00000
N3    1   -0.082144    0.750000    0.642801    10.50000    0.16369    0.05965 =
         0.09954    0.00000   -0.10096    0.00000
HKLF 4

REM  2 in Pnma
REM R1 =  0.0171 for     378 Fo > 4sig(Fo)  and  0.0198 for all     403 data
REM     43 parameters refined using      0 restraints

END

WGHT      0.0212      0.1960

REM Highest difference peak  0.268,  deepest hole -0.252,  1-sigma level  0.064
Q1    1  -0.0186  0.7500  0.6134  10.50000  0.05    0.27
Q2    1   0.2262 -0.2500  0.9826  10.50000  0.05    0.26
Q3    1   0.2527 -0.2500  1.2195  10.50000  0.05    0.24
Q4    1   0.0490  0.7500  0.7879  10.50000  0.05    0.23
Q5    1   0.1433 -0.2500  0.9397  10.50000  0.05    0.22
;
_shelx_res_checksum              86655
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.10331(3) 0.2500 0.91994(4) 0.02206(16) Uani 1 2 d S T P
N4 N 0.17801(19) -0.2500 1.0033(3) 0.0282(6) Uani 1 2 d S T P
N5 N 0.2471(2) -0.2500 1.0882(3) 0.0274(6) Uani 1 2 d S T P
N6 N 0.3124(3) -0.2500 1.1668(4) 0.0518(9) Uani 1 2 d S T P
N1 N 0.02171(18) 0.7500 0.8485(3) 0.0223(6) Uani 1 2 d S T P
N2 N -0.0310(2) 0.7500 0.7396(4) 0.0408(8) Uani 1 2 d S T P
N3 N -0.0821(5) 0.7500 0.6428(6) 0.108(2) Uani 1 2 d S T P
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
Cu1 0.0230(2) 0.0120(2) 0.0311(3) 0.000 -0.00604(16) 0.000
N4 0.0264(15) 0.0164(13) 0.0418(17) 0.000 -0.0140(13) 0.000
N5 0.0319(16) 0.0142(13) 0.0360(16) 0.000 -0.0051(14) 0.000
N6 0.057(2) 0.0370(19) 0.062(2) 0.000 -0.0327(19) 0.000
N1 0.0221(14) 0.0160(12) 0.0287(14) 0.000 -0.0067(11) 0.000
N2 0.055(2) 0.0236(15) 0.0439(18) 0.000 -0.0191(17) 0.000
N3 0.164(5) 0.060(3) 0.100(4) 0.000 -0.101(4) 0.000
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'
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
N4 Cu1 N4 101.48(12) 1_565 .
N4 Cu1 N1 78.75(8) 1_565 .
N4 Cu1 N1 175.89(11) . .
N4 Cu1 N1 175.89(11) 1_565 1_545
N4 Cu1 N1 78.75(8) . 1_545
N1 Cu1 N1 100.72(11) . 1_545
N5 N4 Cu1 129.21(6) . .
N5 N4 Cu1 129.21(6) . 1_545
Cu1 N4 Cu1 101.47(12) . 1_545
N6 N5 N4 179.5(4) . .
N2 N1 Cu1 125.71(9) . 1_565
N2 N1 Cu1 125.71(9) . .
Cu1 N1 Cu1 100.72(11) 1_565 .
N3 N2 N1 177.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.9916(17) 1_565
Cu1 N4 1.9917(16) .
Cu1 N1 2.0025(16) .
Cu1 N1 2.0025(16) 1_545
N4 N5 1.210(4) .
N4 Cu1 1.9917(16) 1_545
N5 N6 1.134(4) .
N1 N2 1.218(4) .
N1 Cu1 2.0024(16) 1_565
N2 N3 1.118(5) .
