The layered structure of poly[[di-μ-chloro-bis[chloro(2-ethyltetrazole-κ<i>N</i>^4^)copper(II)]]-di-μ-2-ethyltetrazole-κ^2^<i>N</i>^1^:<i>N</i>^4^]
Lyakhov, Alexander S.; Gaponik, Pavel N.; Degtyarik, Michail M.; Ivashkevich, Ludmila S.; Acta Crystallographica Section C 59 (2003) m204–m206; doi:10.1107/S0108270103008321

data_2013275
_publ_section_title
;The layered structure of
 poly[[di-\m-chloro-bis[chloro(2-ethyltetrazole-\k<i>N</i>^4^)copper(II)]]-di-\m-2-ethyltetrazole-\k^2^<i>N</i>^1^:<i>N</i>^4^]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m204
_journal_page_last               m206
_journal_paper_doi               10.1107/S0108270103008321
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Cl2 (C6 H12 N8)]'
_chemical_formula_moiety         'C6 H12 Cl2 Cu N8'
_chemical_formula_sum            'C6 H12 Cl2 Cu N8'
_chemical_formula_weight         330.68
_chemical_name_systematic
;
poly[[[di-\m-chloro-bis[chloro(2-ethyltetrazole-kN^4^)copper(II)]]-
di-\m-ethyltetrazole-k^2^N^1^:N^4^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.174(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.234(2)
_cell_length_b                   13.690(4)
_cell_length_c                   10.478(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      22.0
_cell_volume                     1281.8(5)
_computing_cell_refinement       'R3m software (Nicolet, 1980)'
_computing_data_collection       'R3m software (Nicolet, 1980)'
_computing_data_reduction        'OMNIBUS (Galdecka, 2002)'
_computing_molecular_graphics
;
ORTEP-3 for windows (Farrugia, 1997),
PLATON (Spek, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4079
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0535P)^2^+0.5059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                3444
_reflns_number_total             3763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1419.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1281.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013275
_cod_database_fobs_code          2013275