New Coordination Polymers and Porous Supramolecular Metal Organic Network Based on the Trinuclear Triangular Secondary Building Unit [Cu3(μ3-OH)(μ-pz)3]2+and 4,4′-Bypiridine. 1°
Di Nicola, Corrado; Garau, Federica; Gazzano, Massimo; Guedes da Silva, M. Fátima C.; Lanza, Arianna; Monari, Magda; Nestola, Fabrizio; Pandolfo, Luciano; Pettinari, Claudio; Pombeiro, Armando J. L.; Crystal Growth & Design 12 (2012) 2890–; doi:10.1021/cg300080a

data_4506174
_publ_section_title
;
 New Coordination Polymers and Porous Supramolecular Metal Organic Network
 Based on the Trinuclear Triangular Secondary Building Unit
 [Cu3(\m3-OH)(\m-pz)3]2+and 4,4&#x2032;-Bypiridine. 1\%
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2890
_journal_paper_doi               10.1021/cg300080a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C45 H49.5 Cu6 N16 O12'
_chemical_formula_weight         1387.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.330(3)
_cell_length_b                   23.484(4)
_cell_length_c                   14.805(2)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.21
_cell_volume                     5677.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27830
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2806
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3432
_reflns_number_total             4712
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg300080a_si_001.cif
_cod_data_source_block           comp4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5677.9(15)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C45 H49.50 Cu6 N16 O12'
_cod_database_code               4506174