Characterization and gas adsorption of a novel three-dimensional metal‒organic framework (MOF) generated from a new polydentate fluorene-bridged ligand
Han, Shu-Ying; Niu, Xue; Wang, Jia; Jin, Guo-Xia; Liu, Ai; Ma, Jian-Ping; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618000815

data_2020966
_publ_section_title
;
 Characterization and gas adsorption of a novel three-dimensional
 metal--organic framework (MOF) generated from a new polydentate
 fluorene-bridged ligand
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618000815
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Ni (S O4) (C27 H24 N2 O2) (C H4 O)], 2C H4 O'
_chemical_formula_sum            'C30 H36 N2 Ni O9 S'
_chemical_formula_weight         659.38
_chemical_name_systematic
'Poly[[[\m~3~-9,9-bis(2-hydroxyethyl)-2,7-bis(pyridin-4-yl)fluorene-\k^3^<i>N</i>:<i>N</i>':<i>O<i>]bis(methanol-\k<i>O</i>)(\m-sulfato-\k^2^<i>O</i>:<i>O</i>')nickel(II)] methanol disolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2810(2)
_cell_length_b                   23.5073(5)
_cell_length_c                   12.3557(2)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8040
_cell_measurement_theta_min      4.0550
_cell_volume                     2971.48(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova Dual Source diffractometer
with an Eos detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11187
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.761
_diffrn_standards_number         17227
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear pale blue'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.7762P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                4551
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3256sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2971.47(11)
_cod_database_code               2020966
_shelx_hkl_checksum              54118
_shelx_res_checksum              56548
_shelxl_version_number           20.13
_cod_database_fobs_code 2020966