Cu(i) coordination polymers (CPs) as tandem catalysts for three-component sequential click/alkynylation cycloaddition reaction with regiocontrol.
Guo, Xiaoqing; Huang, Chao; Yang, Haiyan; Shao, Zhichao; Gao, Kuan; Qin, Na; Li, Gaoxiang; Wu, Jie; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16895–16901; doi:10.1039/c8dt04067b

data_7047985
_publ_section_title
;
 Cu(i) coordination polymers (CPs) as tandem catalysts for three-component
 sequential click/alkynylation cycloaddition reaction with regiocontrol.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16895
_journal_page_last               16901
_journal_paper_doi               10.1039/c8dt04067b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H36 Cu3 I3 N12 O6'
_chemical_formula_sum            'C48 H36 Cu3 I3 N12 O6'
_chemical_formula_weight         1448.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-25 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.770(3)
_cell_length_b                   11.093(2)
_cell_length_c                   15.890(3)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9564
_cell_measurement_theta_min      1.8357
_cell_volume                     2476.1(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.1500
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0540P)^2^+10.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4706
_reflns_number_total             5134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04067b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047985--7047986.cif.'
_cod_original_cell_volume        2476.1(10)
_cod_database_code               7047985
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.662
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C19-C11 \\sim C19A-C11
 with sigma of 0.01
 O3-C19 \\sim O3A-C19A
 with sigma of 0.01
 N5-C19 \\sim N5A-C19A \\sim N5A-C21 \\sim N5-C21
 with sigma of 0.01
3. Rigid bond restraints
 O3, C19, N5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C19A \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O3 \\sim O3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3 \\sim C19 \\sim N5A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N5A \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(N5A)=Sof(H5A)=Sof(O3A)=Sof(C19A)=1-FVAR(1)
 Sof(O3)=Sof(C19)=Sof(N5)=Sof(H5B)=FVAR(1)
6.a Riding coordinates:
 N5A(H5A), N5(H5B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C23(H23), C1(H1), C2(H2A), C3(H3), C5(H5), C8(H8), C10(H10),
 C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'