Band gap, sorption properties and fluorescence sensing behaviour of a novel 1D→2D cathenane-like cobalt(II)‒organic framework
Zhang, Chong; Zhang, Qing-Hong; Zhang, Kou-Lin; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619014669

data_2021815
_publ_section_title
;
 Band gap, sorption properties and fluorescence sensing behaviour of a
 novel 1D\\rightarrow 2D cathenane-like cobalt(II)--organic framework
;
_journal_coeditor_code           YF3197
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014669
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Co (C7 H5 N O5 S) (C14 H14 N4)1.5 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H30 Co N7 O7 S, 2(H2O)'
_chemical_formula_sum            'C28 H34 Co N7 O9 S'
_chemical_formula_weight         703.62
_chemical_name_systematic
'Poly[[bis(2-amino-4-sulfonatobenzoato-\k<i>O</i>^1^)tetraaquatris{\m-1,4-bis[(imidazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}dicobalt(II)] tetrahydrate]'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.595(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8248(10)
_cell_length_b                   21.331(2)
_cell_length_c                   13.5460(15)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4992
_cell_measurement_theta_min      2.4335
_cell_volume                     3117.8(5)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0388P)^2^+1.5321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5163
_reflns_number_total             7197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3197sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021815
_shelx_hkl_checksum              19060
_shelx_res_checksum              21235
_cod_database_fobs_code 2021815