Synthesis of supramolecular metallo-amine-oxy acid systems via crystal disassembly/reassembly
Latham, Kay; Mensforth, Emily J.; Rix, Colin J.; White, Jonathan M.; CrystEngComm 11 (2009) 1343–; doi:10.1039/b822193f

data_7200805
_publ_section_title
;
 Synthesis of supramolecular metallo-amine-oxy acid systems via crystal
 disassembly/reassembly
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1343
_journal_paper_doi               10.1039/b822193f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C24 H16 Cu I N4, C6 H3 O3 S, H2 O, O'
_chemical_formula_sum            'C30 H25 Cu I N4 O5 S'
_chemical_formula_weight         744.04
_chemical_melting_point          'decomposes greater than 373K'
_chemical_name_common
;
iodobis(1,10-phenanthroline)copper(ii) phenylsulphonate dihydrate
;
_chemical_name_systematic
;
iodobis(1,10-phenanthroline)copper(II) phenylsulphonate dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 104.1310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6321(3)
_cell_length_b                   7.33380(10)
_cell_length_c                   16.9532(2)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.1574
_cell_measurement_theta_min      2.6877
_cell_volume                     2849.30(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14131
_diffrn_reflns_theta_full        73.38
_diffrn_reflns_theta_max         73.38
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    10.678
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.5681
_exptl_crystal_size_mid          0.3403
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0863P)^2^+10.9382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4517
_reflns_number_total             5611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822193f.txt
_cod_data_source_block           jmwks6a
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7200805