pH-Dependent Syntheses and Structures of Two Copper(II)/Phenanthroline/p-Sulfonatocalix[4]arene Supramolecular Compounds with 1D Water-Filled Channels
Liu, Ce; Luo, Fang; Liao, Wuping; Li, Deqian; Wang, Xiaofei; Dronskowski, Richard; Crystal Growth & Design 7 (2007) 2282–; doi:10.1021/cg070579d

data_4504432
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_section_title
;
 pH-Dependent Syntheses and Structures of Two
 Copper(II)/Phenanthroline/p-Sulfonatocalix[4]arene Supramolecular
 Compounds with 1D Water-Filled Channels
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2282
_journal_paper_doi               10.1021/cg070579d
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'Cu2 [C12H8N2] [C28H20S4O16] [H2O]23.01 '
_chemical_formula_sum            'C40 H74.02 Cu2 N2 O39.01 S4'
_chemical_formula_weight         1462.51
_chemical_name_common            'Cu2 [C12H8N2] [C28H20S4O16] [H2O]23.01 '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.4800(10)
_cell_angle_beta                 70.6640(10)
_cell_angle_gamma                79.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5929(9)
_cell_length_b                   14.6637(11)
_cell_length_c                   18.4977(14)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.36
_cell_volume                     3061.3(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1155P)^2^+14.6702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                8040
_reflns_number_total             10676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070579d_si2.cif
_cod_data_source_block           r121m
_cod_database_code               4504432