Layered structure of <i>catena</i>-poly[[bis[1-(2-azidoethyl)tetrazole-<i>N</i>^4^]copper(II)]-di-μ-chloro]
Ivashkevich, Dmitry O.; Lyakhov, Alexander S.; Gaponik, Pavel N.; Bogatikov, Andrey N.; Govorova, Alla A.; Acta Crystallographica Section E 57 (2001) m335–m337; doi:10.1107/S1600536801009965

data_2200570
_publ_section_title
;Layered structure of
 <i>catena</i>-poly[[bis[1-(2-azidoethyl)tetrazole-<i>N</i>^4^]copper(II)]-di-\m-chloro]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m337
_journal_paper_doi               10.1107/S1600536801009965
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl2 (C3 H5 N7)2]'
_chemical_formula_sum            'C6 H10 Cl2 Cu N14'
_chemical_formula_weight         412.72
_chemical_name_systematic
;
catena-poly[[bis(1-(2-azidoethyl)tetrazole-N^4^)-copper(II)]-di-\m-chloro]
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.616(2)
_cell_length_b                   6.702(2)
_cell_length_c                   7.208(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      17.2
_cell_volume                     754.0(7)
_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)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0201
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1880
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.83
_exptl_absorpt_correction_T_max  .964
_exptl_absorpt_correction_T_min  .323
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             414
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .02
_refine_diff_density_max         .47
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.2230P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                1529
_reflns_number_total             1734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200570
_cod_database_fobs_code          2200570