Selective gas adsorption and unique phase transition properties in a stable magnesium metal-organic framework constructed from infinite metal chains
Liu, Yangyang; Chen, Ying-Pin; Liu, Tian-Fu; Yakovenko, Andrey A.; Raiff, Aaron M.; Zhou, Hong-Cai; CrystEngComm 15 (2013) 9688–; doi:10.1039/c3ce41106k

data_7211021
_publ_section_title
;
 Selective gas adsorption and unique phase transition properties in a
 stable magnesium metal-organic framework constructed from infinite metal
 chains
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9688
_journal_paper_doi               10.1039/c3ce41106k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H26 Mg N0 O5 S'
_chemical_formula_weight         474.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    1507
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.21
_cell_volume                     2410(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
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_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13517
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_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+2.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                900
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41106k.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      Imma
_cod_database_code               7211021