Exploring Structural Complexity in the Discovery and Self-Assembly of a Family of Nanoscale Chalcoxides from {Se8Mo36} to {Se26Mo68}
Cronin, Lee; Zang, Hong-Ying; Purcell, Jamie; Long, Deliang; Miras, Haralampos N.; Chem. Commun.  (2017) –; doi:10.1039/C7CC04398H

data_7120387
_publ_section_title
;
 Exploring Structural Complexity in the Discovery and Self-Assembly of a
 Family of Nanoscale Chalcoxides from {Se8Mo36} to {Se26Mo68}
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04398H
_journal_year                    2017
_chemical_formula_sum            'C44 H240 K15 Mo36 N5 O194 S32 Se8'
_chemical_formula_weight         9642.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4084(10)
_cell_length_b                   28.8017(10)
_cell_length_c                   33.5254(12)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.44
_cell_volume                     27428.9(17)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            217052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.584
_diffrn_source                   '1uS Microfocus x-ray'
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.8820
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             18688
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.91
_refine_diff_density_min         -1.70
_refine_diff_density_rms         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2853
_refine_ls_number_reflns         53780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+343.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39148
_reflns_number_total             53780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04398h2.cif
_cod_data_source_block           hz5185
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120387
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              77217