Syntheses, Structural Characterization, and Properties of {[Cu(bpp)2(H2O)2](tp)·7H2O} and {[Cu(bpp)2(H2O)](ip)·7H2O} Complexes. New Examples of the Organic Anionic Template Effect on Induced Assembly of Water Clusters (bpp = 1,3-Bis(4-pyridyl)propane, tp = Terephthalate, ip = Isophthalate)†
Luo, Geng-Geng; Xiong, Hong-Bo; Dai, Jing-Cao; Crystal Growth & Design 11 (2011) 507–; doi:10.1021/cg1013208

data_4500254
_publ_section_title
;
 Syntheses, Structural Characterization, and Properties of
 {[Cu(bpp)2(H2O)2](tp)&#x00B7;7H2O} and {[Cu(bpp)2(H2O)](ip)&#x00B7;7H2O}
 Complexes. New Examples of the Organic Anionic Template Effect on Induced
 Assembly of Water Clusters (bpp = 1,3-Bis(4-pyridyl)propane, tp =
 Terephthalate, ip = Isophthalate)&#x2020;
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              507
_journal_paper_doi               10.1021/cg1013208
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C34 H50 Cu N4 O13'
_chemical_formula_weight         786.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.824(3)
_cell_length_b                   16.867(3)
_cell_length_c                   17.660(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3808.1(14)
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       /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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31729
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.9980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                6266
_reflns_number_total             7462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1013208_si_002.cif
_cod_data_source_block           CCDC790590
_cod_original_cell_volume        3808.4(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4500254