A family of [Cu2], [Cu4] and [Cu5] aggregates: alteration of reaction conditions, ancillary bridges and capping anions
Das, Manisha; Craig, Gavin A.; Escudero, Daniel; Murrie, Mark; Frontera, Antonio; Ray, Debashis; New Journal of Chemistry 42 (2018) 14349–; doi:10.1039/C8NJ02131G

data_7057573
_publ_section_title
;
 A family of [Cu2], [Cu4] and [Cu5] aggregates: alteration of reaction
 conditions, ancillary bridges and capping anions
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14349
_journal_paper_doi               10.1039/C8NJ02131G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C34 H54 Cl2 Cu4 N4 O22, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C34 H60 Cl4 Cu4 N4 O32'
_chemical_formula_weight         1432.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.525(6)
_cell_angle_beta                 94.758(6)
_cell_angle_gamma                112.669(6)
_cell_formula_units_Z            2
_cell_length_a                   13.616(3)
_cell_length_b                   14.129(3)
_cell_length_c                   15.755(4)
_cell_measurement_reflns_used    33413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.296
_cell_measurement_theta_min      1.652
_cell_volume                     2635.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33413
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.296
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10379
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+4.7614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9010
_reflns_number_total             10379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02131g2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7057571--7057573.cif.'
_cod_database_code               7057573
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75440