Coordination Polymers Based on the Trinuclear Triangular Secondary Building Unit [Cu3(μ3-OH)(μ-pz)3]2+(pz = pyrazolate) and Succinate Anion
Di Nicola, Corrado; Forlin, Enrico; Garau, Federica; Gazzano, Massimo; Lanza, Arianna; Monari, Magda; Nestola, Fabrizio; Pandolfo, Luciano; Pettinari, Claudio; Zorzi, Alberto; Zorzi, Federico; Crystal Growth & Design 13 (2013) 126–; doi:10.1021/cg3012712

data_4507205
_publ_section_title
;
 Coordination Polymers Based on the Trinuclear Triangular Secondary
 Building Unit [Cu3(\m3-OH)(\m-pz)3]2+(pz = pyrazolate) and Succinate
 Anion
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              126
_journal_paper_doi               10.1021/cg3012712
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C10 H12 Cu N4 O4'
_chemical_formula_weight         315.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.563(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8630(7)
_cell_length_b                   13.578(2)
_cell_length_c                   9.3241(13)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     612.77(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4960
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0520P)^2^+0.1106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1193
_reflns_number_total             1334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3012712_si_004.cif
_cod_data_source_block           Comp4
_cod_original_cell_volume        612.76(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4507205