Control of reversible ligand insertion via supramolecular interactions in the solid state
Bowmaker, Graham A.; Hanna, John V.; Skelton, Brian W.; White, Allan H.; Dalton Transactions  (2009) 5447–5449; doi:10.1039/b909055j

data_7001665
_publ_section_title
;
 Control of reversible ligand insertion via supramolecular interactions
 in the solid state
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5447
_journal_page_last               5449
_journal_paper_doi               10.1039/b909055j
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H12 Cu N6 S3, N O3'
_chemical_formula_sum            'C3 H12 Cu N7 O3 S3'
_chemical_formula_weight         353.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-03-08T15:46:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.08120(10)
_cell_length_b                   14.08120(10)
_cell_length_c                   12.9372(2)
_cell_measurement_reflns_used    14777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.457
_cell_measurement_theta_min      3.4498
_cell_volume                     2565.19(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    OrtepII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0194560803
_diffrn_orient_matrix_UB_12      -0.0040125533
_diffrn_orient_matrix_UB_13      0.0502502798
_diffrn_orient_matrix_UB_21      -0.021622848
_diffrn_orient_matrix_UB_22      0.0450503231
_diffrn_orient_matrix_UB_23      -0.0056261752
_diffrn_orient_matrix_UB_31      -0.0409738388
_diffrn_orient_matrix_UB_32      -0.0218749619
_diffrn_orient_matrix_UB_33      -0.0208201667
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35257
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         33.59
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2282
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1259
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.7567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4094
_reflns_number_total             4909
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b909055j.txt
_cod_data_source_block           gb0906
_cod_original_sg_symbol_Hall     P_4nw_2abw
_cod_database_code               7001665