Rational linkage of magnetic molecules using click chemistry
Christian Plenk; Jasmin Krause; Martin Beck; Eva Rentschler; Chem.Commun. 51 (2015) 6524–; doi:10.1039/C5cc00595G

data_7116905
_publ_section_title
;
 Rational linkage of magnetic molecules using click chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              6524
_journal_paper_doi               10.1039/C5cc00595G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C36 H16 Cu5 N4 O12 2-, 2(C4 H12 N1 1+), 2(H2 O1)'
_chemical_formula_sum            'C44 H44 Cu5 N6 O14'
_chemical_formula_weight         1198.56
_chemical_name_systematic
'bis(tetramethylammonium) tetrakis(\m3-4-ethinylsalicylhydroxamato-N,O,O,O',O'')-penta-copper(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-10 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2531(53)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2137(14)
_cell_length_b                   16.2226(36)
_cell_length_c                   22.6452(48)
_cell_measurement_reflns_used    5407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.54
_cell_volume                     2282.1(9)
_computing_cell_refinement       'APEX2 V2.0(Bruker, 2006)'
_computing_data_collection       'APEX2 V2.0(Bruker, 2006)'
_computing_data_reduction        'APEX2 V2.0(Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       '\k-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25686
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Platon; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3885
_reflns_number_total             5407
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc00595g2.cif
_cod_data_source_block           cp196
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7116905