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_4500255
_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 H48 Cu N4 O12'
_chemical_formula_weight         768.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.439(2)
_cell_length_b                   16.863(3)
_cell_length_c                   11.302(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1893.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15346
_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  0.8825
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5092
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1013208_si_002.cif
_cod_data_source_block           CCDC790591
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1893.9(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500255