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_4504431
_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         'Cu3 [C12H8N2]3 [C28H19S4O16] Cl[H2O]17.63 '
_chemical_formula_sum            'C64 H78.25 Cl Cu3 N6 O33.63 S4'
_chemical_formula_weight         1824.05
_chemical_name_common            'Cu3 [C12H8N2]3 [C28H19S4O16] Cl[H2O]17.63 '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 99.763(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.524(5)
_cell_length_b                   16.597(2)
_cell_length_c                   13.7907(18)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.17
_cell_volume                     7787.6(18)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29670
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3765
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1069P)^2^+1.3276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                12373
_reflns_number_total             15791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070579d_si1.cif
_cod_data_source_block           r132m
_cod_original_cell_volume        7787.9(18)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4504431