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_7025270
_publ_section_title
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 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     '[NMe4]2[Cd2(SeC6H4Se)3]'
_chemical_formula_sum            'C13 H18 Cd N Se3'
_chemical_formula_weight         537.57
_chemical_name_common            (NMe4)2(Cd2(SeC6H4Se)3)
_chemical_name_systematic        ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                58.4655(23)
_cell_angle_beta                 106.7092(35)
_cell_angle_gamma                111.8351(33)
_cell_formula_units_Z            2
_cell_length_a                   11.76130(51)
_cell_length_b                   10.84000(47)
_cell_length_c                   8.85827(35)
_cell_measurement_temperature    298
_cell_volume                     887.33(7)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       EPICS
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698092
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       DLT4-151
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        42
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        8000
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        42
_pd_proc_2theta_range_min        2
_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(8.37(4)) function with Rp=9999,Rs=300 in TOPAS-Academic
;
_pd_proc_ls_prof_wR_expected     2.373
_pd_proc_ls_prof_wR_factor       4.241
_pd_proc_wavelength              0.698092
_pd_spec_mounting
;
Sample was loaded into a thin walled glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              0.7
_refine_ls_goodness_of_fit_all   1.787
_refine_ls_number_parameters     50
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b926156g.txt
_cod_data_source_block           '[NMe4]2[Cd2(SeC6H4Se)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' 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        887.334(70)
_cod_database_code               7025270