External template-assisted self-assembly: design and synthesis of the [MoOS3Cu3]+ based supramolecular polymeric clusters
Wang, Hong-Mei; Han, Yi; Niu, Yun-Yin; Zhang, Zhen-Hua; Hou, Hong-Wei; Zhu, Yu; CrystEngComm 14 (2012) 3125–; doi:10.1039/c2ce06518e

data_7207787
_publ_section_title
;
 External template-assisted self-assembly: design and synthesis of the
 [MoOS3Cu3]+ based supramolecular polymeric clusters
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3125
_journal_paper_doi               10.1039/c2ce06518e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'2(C25 H20 Br Cu3 Mo N5 O S3), 4(C3 H7 N O), 2(C1.5 N0.5 O0.5)'
_chemical_formula_sum            'C65 H68 Br2 Cu6 Mo2 N15 O7 S6'
_chemical_formula_weight         2096.64
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-20
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.213(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.263(2)
_cell_length_b                   21.2870(18)
_cell_length_c                   18.0287(17)
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3122
_cell_measurement_theta_min      2.9655
_cell_volume                     8112.3(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -50.00 44.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.4204 -37.0000 60.0000 94

2 omega -6.00 90.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.4204 37.0000 -120.0000 96

3 omega -10.00 88.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.4204 77.0000 -30.0000 98

4 omega -85.00 -59.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 142.0000 122.0000 26

5 omega -82.00 -56.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 -77.0000 -60.0000 26

6 omega -17.00 8.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 -77.0000 -60.0000 25

7 omega -46.00 -18.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 77.0000 60.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0013928000
_diffrn_orient_matrix_UB_12      0.0028041000
_diffrn_orient_matrix_UB_13      0.0389327000
_diffrn_orient_matrix_UB_21      -0.0015663000
_diffrn_orient_matrix_UB_22      -0.0331578000
_diffrn_orient_matrix_UB_23      0.0030843000
_diffrn_orient_matrix_UB_31      0.0334859000
_diffrn_orient_matrix_UB_32      -0.0014496000
_diffrn_orient_matrix_UB_33      0.0062336000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28647
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4172
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5500
_reflns_number_total             8279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06518e.txt
_cod_data_source_block           zzuli20110113c
_cod_original_cell_volume        8112.2(13)
_cod_database_code               7207787
_chemical_oxdiff_formula         'Cu C H O N Mo Br'
_chemical_oxdiff_usercomment     NYY-12.001
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32