Hexanuclear Cu3O‒3Cu triazole-based units as novel core motifs for high nuclearity copper(ii) frameworks
Ferrer, Sacramento; Hernández-Gil, Javier; Valverde-Muñoz, Francisco Javier; Lloret, Francisco; Castiñeiras, Alfonso; RSC Advances 9 (2019) 29357–; doi:10.1039/C9RA05922A

data_7233923
_publ_section_title
;
 Hexanuclear Cu3O--3Cu triazole-based units as novel core motifs for high
 nuclearity copper(ii) frameworks
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              29357
_journal_paper_doi               10.1039/C9RA05922A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
'C56 H85 Cl11 Cu14 N42 O73, 2(Cl O4), 14(H2 O)'
_chemical_formula_sum            'C56 H113 Cl13 Cu14 N42 O95'
_chemical_formula_weight         4245.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-23 deposited with the CCDC.    2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.149(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.294(3)
_cell_length_b                   20.8571(17)
_cell_length_c                   23.370(3)
_cell_measurement_reflns_used    7556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.5345
_cell_measurement_theta_min      2.2455
_cell_volume                     17030(3)
_computing_cell_refinement       'APEX2 Software (Bruker, 2013)'
_computing_data_collection       'APEX2 Software (Bruker, 2013)'
_computing_data_reduction        'APEX2 Software (Bruker, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12143
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         1.137
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       prism
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.268
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         12143
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.1198
_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^)+(0.0532P)^2^+927.1656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7373
_reflns_number_total             12143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05922a2.cif
_cod_data_source_block           11acsf62
_cod_database_code               7233923
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.794
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-3
_shelx_res_checksum              1650