A three-dimensional twofold interpenetrated cobalt(II) MOF containing a flexible carboxylate-based ligand: synthesis, structure and magnetic properties
An, Yan-Yan; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800325X

data_2021050
_publ_section_title
;
 A three-dimensional twofold interpenetrated cobalt(II) MOF containing a
 flexible carboxylate-based ligand: synthesis, structure and magnetic
 properties
;
_journal_coeditor_code           EG3235
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800325X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co2 (C16 H10 O7)2 (H2 O)4]'
_chemical_formula_moiety         'C32 H28 Co2 O18'
_chemical_formula_sum            'C32 H28 Co2 O18'
_chemical_formula_weight         818.40
_chemical_name_systematic
<i>catena</i>-Poly[\m~2~-aqua-triaqua{\m~4~-5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}{\m~3~-5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}dicobalt(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                96.412(2)
_cell_angle_beta                 110.682(2)
_cell_angle_gamma                92.900(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7964(5)
_cell_length_b                   10.9649(6)
_cell_length_c                   14.3692(7)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      45.30
_cell_measurement_theta_min      3.27
_cell_volume                     1574.03(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005),
OLEX2 (Dolomanov et al., 2003) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18188
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+1.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                5727
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3235sup1.cif
_cod_data_source_block           I
_cod_database_code               2021050
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.847
_shelx_hkl_checksum              91493
_shelx_res_checksum              30033
_cod_database_fobs_code 2021050