Stepwise Guest Exchange in a Cluster-Supported Three-Dimensional Host
Zhang, Wen-Hua; Lang, Jian-Ping; Zhang, Yong; Abrahams, Brendan F.; Crystal Growth & Design 8 (2008) 399–; doi:10.1021/cg701131t

data_4503445
_publ_section_title
;
 Stepwise Guest Exchange in a Cluster-Supported Three-Dimensional Host
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              399
_journal_paper_doi               10.1021/cg701131t
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety
'2(C28 H28 Cu4 Mo N6 S4), 0.25(C24 N4), C12 N2'
_chemical_formula_sum            'C74 H56 Cu8 Mo2 N15 S8'
_chemical_formula_weight         2112.02
_chemical_name_systematic
; 
 ? 
;
_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                 97.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.6701(19)
_cell_length_b                   11.742(2)
_cell_length_c                   18.852(4)
_cell_measurement_reflns_used    5585
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.05
_cell_volume                     2120.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20133
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.8448
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1049
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0921
_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^)+(0.0780P)^2^+14.4103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                3109
_reflns_number_total             3887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701131t-file002.cif
_cod_data_source_block           t
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4503445