A copper(I) coordination polymer incorporation the corrosion inhibitor 1<i>H</i>-benzotriazole: poly[μ~3~-benzotriazolato-κ^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^3^-copper(I)]
Liu, Jian-Jun; Li, Zuo-Yin; Yuan, Xiong; Wang, Yao; Huang, Chang-Cang; Acta Crystallographica Section C 70 (2014) 599–602; doi:10.1107/S2053229614010390

data_2019561
_publ_section_title
;
 A copper(I) coordination polymer incorporation the corrosion inhibitor
 1<i>H</i>-benzotriazole:
 poly[\m~3~-benzotriazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^3^-copper(I)]
;
_journal_coeditor_code           FN3169
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              599
_journal_page_last               602
_journal_paper_doi               10.1107/S2053229614010390
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C6 H4 N3)]'
_chemical_formula_moiety         'C6 H4 Cu1 N3'
_chemical_formula_sum            'C6 H4 Cu N3'
_chemical_formula_weight         181.66
_chemical_name_systematic
;
Poly[\m~3~-benzotriazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^3^-copper(I)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.116(4)
_cell_length_b                   11.968(2)
_cell_length_c                   11.139(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2427.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0301P)^2^+1.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                1716
_reflns_number_total             2779
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3169sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019561.cif.'
_cod_original_cell_volume        2427.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H4 Cu1 N3'
_cod_database_code               2019561
_cod_database_fobs_code          2019561