Facile synthesis of a luminescent copper(I) coordination polymer containing a flexible benzotriazole-based ligand: An effective catalyst for three-component azide-alkyne cycloaddition
Nuñez-Dallos, Nelson; Muñoz-Castro, Alvaro; Fuentealba, Mauricio; Pérez, Edwin G.; Hurtado, John J.; Inorganica Chimica Acta 498 (2019) 119136–; doi:10.1016/j.ica.2019.119136

data_1565753
_publ_section_title
;
 Facile synthesis of a luminescent copper(I) coordination polymer
 containing a flexible benzotriazole-based ligand: An effective catalyst
 for three-component azide-alkyne cycloaddition
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119136
_journal_paper_doi               10.1016/j.ica.2019.119136
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C20 H16 Cu I N6'
_chemical_formula_sum            'C20 H16 Cu I N6'
_chemical_formula_weight         530.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.770(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2216(11)
_cell_length_b                   11.4710(11)
_cell_length_c                   15.0558(16)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.84
_cell_measurement_theta_min      4.81
_cell_volume                     1935.8(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42946
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.650
_diffrn_reflns_theta_max         65.650
_diffrn_reflns_theta_min         4.805
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.261
_exptl_absorpt_correction_T_max  0.3788
_exptl_absorpt_correction_T_min  0.0555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1477 before and 0.1169 after correction.
The Ratio of minimum to maximum transmission is 0.1465.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.649
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+18.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2344
_reflns_number_total             3322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2019-498-119136.cif
_cod_data_source_block           cu_mf_nbcu_0m
_cod_database_code               1565753
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C18(H18), C19(H19), C20(H20)
;
_shelx_shelxl_version_number     2014/7