Synthesis, structure and magnetic properties of copper(ii) azide.
Shi, Taqing; Xu, Ye; Zou, Ya-Jing; Wang, Zhao-Xi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11186–11190; doi:10.1039/c9dt01450k

data_7700387
_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'
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_space_group_crystal_system      orthorhombic
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_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
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_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      27.4
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_cell_volume                     377.89(13)
_computing_cell_refinement       'Bruker SAINT'
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_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)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            1862
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_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
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_refine_diff_density_max         0.268
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_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/[\s^2^(Fo^2^)+(0.0215P)^2^+0.2096P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.400
_shelx_estimated_absorpt_t_max   0.577
_shelxl_version_number           2014-3
_shelx_res_checksum              86655