Mother structures related to the hexagonal and cubic close packing in Cu24clusters: solvent-influenced derivatives
Amayuelas, Eder; Fidalgo-Marijuan, Arkaitz; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Arriortua, María Isabel; CrystEngComm 17 (2015) 3297–; doi:10.1039/C5CE00251F

data_7219972
_publ_section_title
;
 Mother structures related to the hexagonal and cubic close packing in
 Cu24clusters: solvent-influenced derivatives
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3297
_journal_paper_doi               10.1039/C5CE00251F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C238.78 H96 Cu24 N15.6 O119.5, 14.2(O), 8(C3 N O), 2(C3 N O0.5), 2(C2.4 N O),8(C3 H7 N O), 20(H2 O), 274(H)'
_chemical_formula_sum            'C297.58 H466 Cu24 N35.6 O172.7'
_chemical_formula_weight         8830.49
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-03-17T11:19:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                118.4360(10)
_cell_angle_beta                 111.9690(10)
_cell_angle_gamma                94.2290(10)
_cell_formula_units_Z            1
_cell_length_a                   24.4797(3)
_cell_length_b                   24.5938(3)
_cell_length_c                   25.2374(3)
_cell_measurement_reflns_used    67521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2562
_cell_measurement_theta_min      2.465
_cell_measurement_wavelength     1.54184
_cell_volume                     11784.9(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0598149
_diffrn_orient_matrix_UB_12      0.0039189
_diffrn_orient_matrix_UB_13      -0.006996
_diffrn_orient_matrix_UB_21      0.0353566
_diffrn_orient_matrix_UB_22      0.0603221
_diffrn_orient_matrix_UB_23      0.073352
_diffrn_orient_matrix_UB_31      0.0162075
_diffrn_orient_matrix_UB_32      -0.0442195
_diffrn_orient_matrix_UB_33      0.0270339
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            155317
_diffrn_reflns_theta_full        69
_diffrn_reflns_theta_max         69
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      1.346(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.2659
_exptl_crystal_size_mid          0.2085
_exptl_crystal_size_min          0.0827
_platon_squeeze_details
;
;
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2154
_refine_ls_number_reflns         41318
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1929P)^2^+10.3643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2744
_reflns_number_gt                33108
_reflns_number_total             41318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00251f2.cif
_cod_data_source_block           ea464
_cod_depositor_comments          'Adding full bibliography for 7219972.cif.'
_cod_original_cell_volume        11784.9(2)
_cod_original_formula_sum        'C297.58 H466 Cu24 N35.60 O172.70'
_cod_database_code               7219972