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_7233922
_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         'C48 H72 Cl5 Cu12 N36 O46, 3(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C48 H84 Cl8 Cu12 N36 O64'
_chemical_formula_weight         3235.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.811(3)
_cell_length_b                   20.811(3)
_cell_length_c                   22.620(3)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.185
_cell_measurement_theta_min      2.26
_cell_volume                     8484(2)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_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, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47107
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.994
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_diffrn_reflns_theta_max         22.056
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3580
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05922a2.cif
_cod_data_source_block           12acsf02
_cod_original_cell_volume        8484(3)
_cod_database_code               7233922
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-3
_shelx_res_checksum              71010