Copper(II) chloride and bromide complexes with 2-methyl-2<i>H</i>-tetrazol-5-amine: an X-ray powder diffraction study
Ivashkevich, Ludmila S.; Lyakhov, Alexander S.; Mosalkova, Anastasiya P.; Gaponik, Pavel N.; Ivashkevich, Oleg A.; Acta Crystallographica Section C 66 (2010) m114–m117; doi:10.1107/S0108270110009510

data_2017624
_publ_section_title
;
 Copper(II) chloride and bromide complexes with
 2-methyl-2<i>H</i>-tetrazol-5-amine: an X-ray powder diffraction study
;
_journal_coeditor_code           SK3362
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m114
_journal_page_last               m117
_journal_paper_doi               10.1107/S0108270110009510
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Br2 (C2 H5 N5)2]'
_chemical_formula_moiety         'C4 H10 Br2 Cu N10'
_chemical_formula_sum            'C4 H10 Br2 Cu N10'
_chemical_formula_weight         421.57
_chemical_name_systematic
;
<i>catena</i>-poly[[dibromidocopper(II)]-bis(\m-2-methyl-2<i>H</i>-tetrazol-
5-amine)-\k^2^<i>N</i>^4^:<i>N</i>^5^;\k^2^<i>N</i>^5^:<i>N</i>^4^]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.0064(15)
_cell_angle_beta                 102.4480(15)
_cell_angle_gamma                90.2997(18)
_cell_formula_units_Z            1
_cell_length_a                   5.22187(19)
_cell_length_b                   6.5081(2)
_cell_length_c                   9.1165(3)
_cell_measurement_temperature    295
_cell_volume                     298.562(17)
_computing_cell_refinement       'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_data_collection       'Local program'
_computing_data_reduction        'Local program'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
FULLPROF (Rodrigues-Carvajal, 2001),
PLATON (Spek, 2009)
;
_computing_structure_refinement  'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_structure_solution    'EXPO (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'HZG-4A (Carl Zeiss, Jena)'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  'Ni filtered'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    10.439
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_F_000             203.0
_pd_block_diffractogram_id       CuBr2(5Am2MeTz)2
_pd_char_colour                  green
_pd_char_particle_morphology     'finely ground powder'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.00
_pd_meas_2theta_range_min        8.00
_pd_meas_number_of_points        5101
_pd_meas_scan_method             step
_pd_prep_pressure                100
_pd_prep_temperature             295(2)
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Fourier filtering'
_pd_proc_ls_pref_orient_corr
;
March-Dollase function (March, 1932; Dollase, 1986)
;
_pd_proc_ls_profile_function
;
pseudo-Voigt
;
_pd_proc_ls_prof_R_factor        0.037
_pd_proc_ls_prof_wR_expected     0.029
_pd_proc_ls_prof_wR_factor       0.050
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              30
_pd_spec_size_equat              30
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     40
_refine_ls_number_reflns         822
_refine_ls_number_restraints     7
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sk3362.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2017624