Hetero-bimetallic paddlewheel clusters in coordination polymers formed by a water-induced single-crystal-to-single-crystal transformation.
Albalad, Jorge; Aríñez-Soriano, Javier; Vidal-Gancedo, José; Lloveras, Vega; Juanhuix, Jordi; Imaz, Inhar; Aliaga-Alcalde, Núria; Maspoch, Daniel; Chemical communications (Cambridge, England) 52 (2016) 13397–13400; doi:10.1039/c6cc07653j

data_7125212
_publ_section_title
;
 Hetero-bimetallic paddlewheel clusters in coordination polymers formed by
 a water-induced single-crystal-to-single-crystal transformation.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13397
_journal_page_last               13400
_journal_paper_doi               10.1039/c6cc07653j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C32 H48 Cu3 N8 O18 Zn1 O8'
_chemical_formula_sum            'C32 H48 Cu3 N8 O26 Zn'
_chemical_formula_weight         1216.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.560(5)
_cell_length_b                   16.830(5)
_cell_length_c                   12.920(5)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     2347.2(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'M2DM bruker'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Diamond, (brandenburg, 1996)'
_computing_publication_material  'Platon, (Spek,2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.71081
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24123
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_min         2.077
_diffrn_source                   'synchrotron radiation'
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+6.0868P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3593
_reflns_number_total             4144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07653j2.cif
_cod_data_source_block           CuZn2_2
_cod_original_cell_volume        2347.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H48 Cu3 N8 O26 Zn1'
_cod_database_code               7125212
_shelxl_version_number           2013-2
_shelx_res_checksum              33538