A novel three-dimensional tetranuclear Co^II^ coordination polymer with water hexamers based on the V-shaped tetracarboxylate ligand 4-(2,4-dicarboxylatophenoxy)phthalate
Li, Shao-Dong; Su, Feng; Zhu, Miao-Li; Lu, Li-Ping; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620010633

data_2022223
_publ_section_title
;
 A novel three-dimensional tetranuclear Co^II^ coordination polymer with
 water hexamers based on the V-shaped tetracarboxylate ligand
 4-(2,4-dicarboxylatophenoxy)phthalate
;
_journal_coeditor_code           DG3008
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620010633
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co4 (C16 H6 O9)2 (C12 H10 N4)3 (H2 O)2], 6H2 O'
_chemical_formula_moiety         'C68 H58 Co4 N12 O26'
_chemical_formula_sum            'C68 H58 Co4 N12 O26'
_chemical_formula_weight         1694.98
_chemical_name_systematic
'Poly[[diaquatris[\m~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene]bis[\m~6~-4-(2,4-dicarboxylatophenoxy)phthalato]tetracobalt(II)] hexahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                109.48(3)
_cell_angle_beta                 107.32(3)
_cell_angle_gamma                98.87(3)
_cell_formula_units_Z            1
_cell_length_a                   10.660(2)
_cell_length_b                   12.240(2)
_cell_length_c                   14.649(3)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      43.08
_cell_measurement_theta_min      3.04
_cell_volume                     1650.6(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.3022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4994
_reflns_number_total             6077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1650.6(7)
_cod_database_code               2022223
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              71443
_shelx_res_checksum              57261
_cod_database_fobs_code 2022223