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_7057571
_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         'C17 H28 Cu2 N4 O13, H2 O'
_chemical_formula_sum            'C17 H30 Cu2 N4 O14'
_chemical_formula_weight         641.55
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 95.851(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4758(14)
_cell_length_b                   8.9390(13)
_cell_length_c                   28.633(4)
_cell_measurement_reflns_used    27569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.385
_cell_measurement_theta_min      1.430
_cell_volume                     2412.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014 (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 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27569
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.111
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+32.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3875
_reflns_number_total             4802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02131g2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7057571--7057573.cif.'
_cod_database_code               7057571
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40283