Copper(ii) complexes of N-propargyl cyclam ligands reveal a range of coordination modes and colours, and unexpected reactivity.
Counsell, Andrew J.; Yu, Mingfeng; Shi, Mengying; Jones, Angus T.; Batten, James M.; Turner, Peter; Todd, Matthew H.; Rutledge, Peter J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3931–3942; doi:10.1039/d0dt03736b

data_7706593
_publ_section_title
;
 Copper(ii) complexes of N-propargyl cyclam ligands reveal a range of
 coordination modes and colours, and unexpected reactivity.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3931
_journal_page_last               3942
_journal_paper_doi               10.1039/d0dt03736b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C24 H40 Cl2 Cu N4 O10'
_chemical_formula_weight         679.04
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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;
2021-02-05 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.629(2)
_cell_angle_gamma                90
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_cell_length_b                   16.8722(17)
_cell_length_c                   19.380(2)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    150.0(5)
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_cell_measurement_theta_min      2.46
_cell_volume                     2995.9(5)
_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
_computing_data_collection       'APEX (Bruker-AXS,2012)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2012)'
_computing_molecular_graphics
;
  OLEX2 (Dolomanov,O.V.et al., 2009)
  shelXle (H\"ubschle,C.B., et al., 2011) 
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_computing_publication_material
;    
  WinGX (Farrugia, 1999)
  PWT (Farrugia, 2013)
  PLATON (Spek, A.K., 2003) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(5)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.211
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.242
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         12932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.07P)^2^+7.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10651
_reflns_number_total             12932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03736b3.cif
_cod_data_source_block           mht12pt10_sx
_cod_depositor_comments
'Adding full bibliography for 7706593--7706595.cif.'
_cod_original_cell_volume        2996.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706593
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70347