Room temperature synthesis of an Fe(ii)-based porous MOF with multiple open metal sites for high gas adsorption properties
Kumar, Sushil; Arora, Aayushi; Kaushal, Jolly; Oswal, Preeti; Kumar, Arun; Tomar, Kapil; New Journal of Chemistry 43 (2019) 4338–; doi:10.1039/C8NJ05782F

data_7058177
_publ_section_title
;
 Room temperature synthesis of an Fe(ii)-based porous MOF with multiple
 open metal sites for high gas adsorption properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4338
_journal_paper_doi               10.1039/C8NJ05782F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H19 Fe2 N3 O11'
_chemical_formula_sum            'C18 H18 Fe2 N3 O11'
_chemical_formula_weight         564.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-21 deposited with the CCDC.    2019-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.699(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.03(2)
_cell_length_b                   18.120(11)
_cell_length_c                   14.060(10)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.86
_cell_volume                     6772(8)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14973
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             5759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05782f2.cif
_cod_data_source_block           rr_fe_bpz_0m
_cod_depositor_comments          'Adding full bibliography for 7058177.cif.'
_cod_original_cell_volume        6773(8)
_cod_database_code               7058177
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3A-O3
 0.87 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), N2(H2), C13(H13), C20(H20)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              71175
_shelx_fab_checksum              26579
_olex2_submission_special_instructions 'No special instructions were received'