Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility
Nandi, Shyamapada; De Luna, Phil; Maity, Rahul; Chakraborty, Debanjan; Daff, Thomas; Burns, Thomas; Woo, Tom K.; Vaidhyanathan, Ramanathan; Materials Horizons 6 (2019) 1883–; doi:10.1039/C9MH00133F

data_1551202
_publ_section_title
;
 Imparting gas selective and pressure dependent porosity into a non-porous
 solid via coordination flexibility
;
_journal_issue                   9
_journal_name_full               'Materials Horizons'
_journal_page_first              1883
_journal_paper_doi               10.1039/C9MH00133F
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C27 H23 Mg2 N5 O9'
_chemical_formula_sum            'C27 H23 Mg2 N5 O9'
_chemical_formula_weight         610.12
_chemical_name_common            'Magnesium isonicotinate'
_chemical_name_systematic
; 
 'Magnesium 4-pyridine carboxylate' 
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-23 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8430(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8763(6)
_cell_length_b                   13.0177(9)
_cell_length_c                   10.6775(7)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.05
_cell_measurement_theta_min      4.22
_cell_volume                     1348.26(15)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'D8-Venture -Photon100'
_diffrn_measurement_method       'APEX II'
_diffrn_radiation_monochromator  Micro-focus
_diffrn_radiation_source         Micro-focus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17875
_diffrn_reflns_theta_full        72.05
_diffrn_reflns_theta_max         72.05
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+1.3028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                4410
_reflns_number_total             4543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mh00133f2.cif
_cod_data_source_block           sn_574data_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551202--1551203.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1551202
_shelxl_version_number           2014-3