Cadmium and zinc thiolate and selenolate metal‒organic frameworks
Turner, Dayna L.; Stone, Kevin H.; Stephens, Peter W.; Vaid, Thomas P.; Dalton Transactions 39 (2010) 5070–; doi:10.1039/b926156g

data_7025271
_publ_section_title
;
 Cadmium and zinc thiolate and selenolate metal--organic frameworks
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              5070
_journal_paper_doi               10.1039/b926156g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_structural     '[Zn(dien)2]3[Zn2(SC6H4S)5]'
_chemical_formula_sum            'C54 H98 N18 S10 Zn5'
_chemical_formula_weight         1647.154
_chemical_name_systematic        ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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'
_cell_angle_alpha                90
_cell_angle_beta                 73.86574(36)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.68499(25)
_cell_length_b                   8.815705(44)
_cell_length_c                   18.89291(11)
_cell_measurement_temperature    298
_cell_volume                     6989.35(7)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       EPICS
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698431
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       DLT3-284
_pd_instr_location
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X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        40
_pd_meas_2theta_range_min        1
_pd_meas_number_of_points        7800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        1
_pd_proc_ls_background_function
;
Chebyshev polynomial with 12 coeffecients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_Model(8.60(2)) function with Rp=9999,Rs=300 in TOPAS-Academic
;
_pd_proc_ls_prof_wR_expected     3.611
_pd_proc_ls_prof_wR_factor       6.333
_pd_proc_wavelength              0.698431
_pd_spec_mounting
;
Sample was loaded into a quartz zero background flat plate sample holder
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4
_pd_spec_size_thick              0.7
_refine_ls_goodness_of_fit_all   1.754
_refine_ls_number_parameters     93
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b926156g.txt
_cod_data_source_block           '[Zn(dien)2]3[Zn2(SC6H4S)5]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6989.351(68)
_cod_original_formula_sum        'Zn5 S10 C54 N18 H98'
_cod_database_code               7025271