Mono- and ditopic hydroxamate ligands towards discrete and extended network architectures.
Fugu, Mohammed B.; Ellaby, Rebecca J.; O'Connor, Helen M; Pitak, Mateusz B.; Klooster, Wim; Horton, Peter N.; Coles, Simon J.; Al-Mashhadani, Mohammed H; Perepichka, Igor F.; Brechin, Euan K.; Jones, Leigh F.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10180–10190; doi:10.1039/c9dt01531k

data_1551236
_publ_section_title
;
 Mono- and ditopic hydroxamate ligands towards discrete and extended
 network architectures.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10180
_journal_page_last               10190
_journal_paper_doi               10.1039/c9dt01531k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C62 H64 N10 O24 Cu5 (C4 H22 O7)'
_chemical_formula_sum            'C66 H86 Cu5 N10 O31'
_chemical_formula_weight         1833.17
_chemical_name_common            '[Cu5].3H2O.4MeOH'
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-04 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.97(3)
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                106.55(3)
_cell_formula_units_Z            1
_cell_length_a                   11.464(2)
_cell_length_b                   12.740(3)
_cell_length_c                   14.419(3)
_cell_measurement_reflns_used    16866
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5040
_cell_measurement_theta_min      2.1010
_cell_volume                     1833.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.507
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Plate
_exptl_crystal_F_000             841
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.840
_refine_diff_density_max         7.229
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+16.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01531k2.cif
_cod_data_source_block           lfjbfm24sq
_cod_depositor_comments
'Adding full bibliography for 1551234--1551240.cif.'
_cod_original_cell_volume        1833.3(8)
_cod_database_code               1551236
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 639 electrons were 
found in a volume of 299 A^3 in 1 void. This is consistent with the presence of
3[H2O] and 4[CH4O] per formula unit.
;
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              36416
_shelx_fab_checksum              97176
_platon_squeeze_void_probe_radius 1.20