Coordination polymers formed by bridging 2-substituted tetrazole ligands: poly[[dichlorocopper(II)]-di-μ~2~-2-propyl-2<i>H</i>-tetrazole-κ^2^<i>N</i>^1^:<i>N</i>^4^] and poly[[dichlorocopper(II)]-di-μ~2~-2-allyl-2<i>H</i>-tetrazole-κ^2^<i>N</i>^1^:<i>N</i>^4^]
Lyakhov, Alexander S.; Degtyarik, Michail M.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.; Acta Crystallographica Section C 61 (2005) m158–m160; doi:10.1107/S0108270105004002

data_2014815
_publ_section_title
;Coordination polymers formed by bridging 2-substituted tetrazole ligands:
 poly[[dichlorocopper(II)]-di-\m~2~-2-propyl-2<i>H</i>-tetrazole-\k^2^<i>N</i>^1^:<i>N</i>^4^]
 and
 poly[[dichlorocopper(II)]-di-\m~2~-2-allyl-2<i>H</i>-tetrazole-\k^2^<i>N</i>^1^:<i>N</i>^4^]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m158
_journal_page_last               m160
_journal_paper_doi               10.1107/S0108270105004002
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu Cl2 (C4 H6 N4)2]'
_chemical_formula_moiety         'C8 H12 Cl2 Cu N8'
_chemical_formula_sum            'C8 H12 Cl2 Cu N8'
_chemical_formula_weight         354.70
_chemical_name_systematic
;
poly[[dichlorocopper(II)]-di-\m~2~-2-allyl-2H-tetrazole-\k^2^N^1^:N^4^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.524(3)
_cell_length_b                   8.855(3)
_cell_length_c                   9.593(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      17.9
_cell_volume                     697.7(4)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet R3m four-circle'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2066
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.5999
_exptl_absorpt_correction_T_min  0.4842
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.947
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0721P)^2^+0.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1824
_reflns_number_total             1949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1097.cif
_cod_data_source_block           II
_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 (10 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 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014815
_cod_database_fobs_code          2014815