Following the self assembly of supramolecular MOFs using X-ray crystallography and cryospray mass spectrometry
Seeber, Georg; Cooper, Geoffrey J. T.; Newton, Graham N.; Rosnes, Mali H.; Long, De-Liang; Kariuki, Benson M.; Kögerler, Paul; Cronin, Leroy; Chemical Science 1 (2010) 62–; doi:10.1039/c0sc00264j

data_1515862
_publ_section_title
;
 Following the self assembly of supramolecular MOFs using X-ray
 crystallography and cryospray mass spectrometry
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              62
_journal_paper_doi               10.1039/c0sc00264j
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety
'(C12 H32 Cu N6 4+), 2(S O4 2-), (C H4 O), 4(H2 O)'
_chemical_formula_sum            'C13 H44 Cu N6 O13 S2'
_chemical_formula_weight         620.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   28.3688(3)
_cell_length_b                   28.3688(3)
_cell_length_c                   12.3891(2)
_cell_measurement_temperature    150(2)
_cell_volume                     8634.80(19)
_computing_cell_refinement       Texray
_computing_data_collection       Texray
_computing_data_reduction        Texray
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Axs'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29031
_diffrn_reflns_theta_full        58.96
_diffrn_reflns_theta_max         58.96
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0909
_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^)+(0.1841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                2279
_reflns_number_total             4151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00264j.txt
_cod_data_source_block           nk12m7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               1515862