#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/73/2237354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237354
loop_
_publ_author_name
'Wang, Liang'
_publ_section_title
;
 Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquacobalt(II)]
;
_journal_coeditor_code           LH5557
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m101
_journal_paper_doi               10.1107/S1600536813000536
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co2 (C15 H8 O7)2 (H2 O)6]'
_chemical_formula_moiety         'C30 H28 Co2 O20'
_chemical_formula_sum            'C30 H28 Co2 O20'
_chemical_formula_weight         826.38
_chemical_name_systematic
;
Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquacobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.749(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.451(11)
_cell_length_b                   9.558(7)
_cell_length_c                   11.404(9)
_cell_measurement_reflns_used    679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.75
_cell_volume                     1573(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8135
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                1591
_reflns_number_total             3087
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5557.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237354
_cod_database_fobs_code          2237354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 1.7277(4) -0.0681(5) 0.4420(5) 0.0259(13) Uani d . 1 1
C C2 1.7404(3) -0.1470(5) 0.3394(4) 0.0278(12) Uani d . 1 1
C C3 1.8284(4) -0.1974(5) 0.3174(5) 0.0304(14) Uani d . 1 1
H H3 1.8371 -0.2486 0.2495 0.036 Uiso calc R 1 1
C C4 1.9030(4) -0.1720(6) 0.3955(5) 0.0325(14) Uani d . 1 1
C C5 1.8912(4) -0.0994(5) 0.4983(5) 0.0379(15) Uani d . 1 1
H H5 1.9407 -0.0852 0.5521 0.045 Uiso calc R 1 1
C C6 1.8029(4) -0.0477(6) 0.5196(5) 0.0377(15) Uani d . 1 1
H H6 1.7946 0.0021 0.5884 0.045 Uiso calc R 1 1
C C7 2.1261(4) -0.2540(6) 0.2792(5) 0.0383(15) Uani d . 1 1
H H7 2.1418 -0.3268 0.3305 0.046 Uiso calc R 1 1
C C8 2.0429(4) -0.1863(5) 0.2862(5) 0.0309(14) Uani d . 1 1
C C9 2.0170(4) -0.0799(5) 0.2099(5) 0.0392(15) Uani d . 1 1
H H9 1.9603 -0.0350 0.2153 0.047 Uiso calc R 1 1
C C10 2.0772(4) -0.0415(6) 0.1251(5) 0.0361(15) Uani d . 1 1
H H10 2.0598 0.0288 0.0722 0.043 Uiso calc R 1 1
C C11 2.1623(4) -0.1044(5) 0.1169(5) 0.0299(13) Uani d . 1 1
C C12 2.1871(4) -0.2131(6) 0.1944(5) 0.0392(15) Uani d . 1 1
H H12 2.2439 -0.2579 0.1893 0.047 Uiso calc R 1 1
C C13 1.6620(4) -0.1895(5) 0.2550(5) 0.0263(13) Uani d . 1 1
C C14 1.6385(4) 0.0012(5) 0.4680(5) 0.0271(13) Uani d . 1 1
C C15 2.2308(4) -0.0583(6) 0.0309(5) 0.0346(14) Uani d . 1 1
O O1 1.5943(2) -0.2597(3) 0.2936(3) 0.0293(9) Uani d . 1 1
O O2 1.6686(2) -0.1614(4) 0.1480(3) 0.0396(10) Uani d . 1 1
O O3 1.5760(2) 0.0121(3) 0.3846(3) 0.0296(9) Uani d . 1 1
O O4 1.6298(2) 0.0468(3) 0.5707(3) 0.0319(9) Uani d . 1 1
O O5 1.9905(2) -0.2297(4) 0.3788(3) 0.0389(10) Uani d . 1 1
O O6 2.1982(3) 0.0438(4) -0.0387(3) 0.0469(11) Uani d D 1 1
H H6A 2.2434 0.0675 -0.0795 0.070 Uiso d RD 1 1
O O7 2.3071(3) -0.1081(4) 0.0223(3) 0.0488(12) Uani d . 1 1
O O8 1.4474(2) -0.0499(3) 0.2018(3) 0.0369(10) Uani d D 1 1
H H8A 1.4251 -0.0932 0.1424 0.055 Uiso d RD 1 1
H H8B 1.4165 0.0250 0.2083 0.055 Uiso d RD 1 1
O O9 1.3925(2) -0.3232(3) 0.3192(3) 0.0335(9) Uani d D 1 1
H H9A 1.4080 -0.3880 0.2729 0.050 Uiso d RD 1 1
H H9B 1.3696 -0.3617 0.3786 0.050 Uiso d RD 1 1
O O10 1.5100(2) -0.2415(3) 0.5250(3) 0.0353(10) Uani d D 1 1
H H10A 1.5400 -0.3082 0.5583 0.053 Uiso d RD 1 1
H H10B 1.4919 -0.1802 0.5722 0.053 Uiso d RD 1 1
Co Co1 1.47938(5) -0.15569(7) 0.35848(6) 0.0266(2) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C6 C1 C2 . . 118.4(5)
C6 C1 C14 . . 118.1(5)
C2 C1 C14 . . 123.4(5)
C3 C2 C1 . . 119.4(5)
C3 C2 C13 . . 117.1(5)
C1 C2 C13 . . 123.3(4)
C4 C3 C2 . . 120.8(5)
C4 C3 H3 . . 119.6
C2 C3 H3 . . 119.6
C5 C4 C3 . . 120.7(5)
C5 C4 O5 . . 117.5(5)
C3 C4 O5 . . 121.5(5)
C4 C5 C6 . . 118.4(5)
C4 C5 H5 . . 120.8
C6 C5 H5 . . 120.8
C1 C6 C5 . . 122.3(5)
C1 C6 H6 . . 118.9
C5 C6 H6 . . 118.9
C8 C7 C12 . . 119.5(5)
C8 C7 H7 . . 120.2
C12 C7 H7 . . 120.2
C7 C8 C9 . . 121.5(5)
C7 C8 O5 . . 114.5(5)
C9 C8 O5 . . 124.0(5)
C8 C9 C10 . . 118.5(5)
C8 C9 H9 . . 120.7
C10 C9 H9 . . 120.7
C11 C10 C9 . . 121.8(5)
C11 C10 H10 . . 119.1
C9 C10 H10 . . 119.1
C10 C11 C12 . . 118.9(5)
C10 C11 C15 . . 122.6(5)
C12 C11 C15 . . 118.5(5)
C7 C12 C11 . . 119.7(5)
C7 C12 H12 . . 120.2
C11 C12 H12 . . 120.2
O2 C13 O1 . . 122.6(5)
O2 C13 C2 . . 118.2(5)
O1 C13 C2 . . 119.0(5)
O4 C14 O3 . . 124.2(5)
O4 C14 C1 . . 117.6(5)
O3 C14 C1 . . 118.2(5)
O7 C15 O6 . . 122.5(5)
O7 C15 C11 . . 125.0(6)
O6 C15 C11 . . 112.5(5)
C13 O1 Co1 . . 120.2(3)
C14 O3 Co1 . . 118.3(3)
C14 O4 Co1 . 3_856 130.0(4)
C8 O5 C4 . . 120.8(4)
C15 O6 H6A . . 105.3
Co1 O8 H8A . . 120.7
Co1 O8 H8B . . 115.5
H8A O8 H8B . . 107.6
Co1 O9 H9A . . 121.4
Co1 O9 H9B . . 114.6
H9A O9 H9B . . 107.6
Co1 O10 H10A . . 141.2
Co1 O10 H10B . . 104.3
H10A O10 H10B . . 113.7
O9 Co1 O4 . 3_856 90.40(14)
O9 Co1 O8 . . 94.71(14)
O4 Co1 O8 3_856 . 87.08(14)
O9 Co1 O10 . . 89.59(13)
O4 Co1 O10 3_856 . 88.57(14)
O8 Co1 O10 . . 173.90(14)
O9 Co1 O1 . . 92.25(14)
O4 Co1 O1 3_856 . 176.92(15)
O8 Co1 O1 . . 94.26(14)
O10 Co1 O1 . . 89.89(14)
O9 Co1 O3 . . 174.56(13)
O4 Co1 O3 3_856 . 94.21(14)
O8 Co1 O3 . . 82.66(14)
O10 Co1 O3 . . 93.40(14)
O1 Co1 O3 . . 83.22(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.382(7)
C1 C2 . 1.412(7)
C1 C14 . 1.491(7)
C2 C3 . 1.394(6)
C2 C13 . 1.506(7)
C3 C4 . 1.387(7)
C3 H3 . 0.9300
C4 C5 . 1.379(7)
C4 O5 . 1.401(6)
C5 C6 . 1.402(7)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 C8 . 1.372(7)
C7 C12 . 1.395(7)
C7 H7 . 0.9300
C8 C9 . 1.378(7)
C8 O5 . 1.392(6)
C9 C10 . 1.381(7)
C9 H9 . 0.9300
C10 C11 . 1.376(7)
C10 H10 . 0.9300
C11 C12 . 1.399(7)
C11 C15 . 1.492(7)
C12 H12 . 0.9300
C13 O2 . 1.258(6)
C13 O1 . 1.282(5)
C14 O4 . 1.262(6)
C14 O3 . 1.283(6)
C15 O7 . 1.210(6)
C15 O6 . 1.330(6)
O1 Co1 . 2.101(3)
O3 Co1 . 2.138(3)
O4 Co1 3_856 2.085(3)
O6 H6A . 0.8506
O8 Co1 . 2.086(4)
O8 H8A . 0.8445
O8 H8B . 0.8482
O9 Co1 . 2.071(3)
O9 H9A . 0.8509
O9 H9B . 0.8511
O10 Co1 . 2.096(4)
O10 H10A . 0.8500
O10 H10B . 0.8453
Co1 O4 3_856 2.085(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8B O1 2_855 0.85 2.06 2.839(5) 151.7
O6 H6A O2 3_955 0.85 1.77 2.598(5) 164.5
O8 H8A O7 1_455 0.84 2.14 2.865(6) 143.9
O9 H9A O3 2_845 0.85 2.06 2.861(5) 157.4
O9 H9B O7 4_456 0.85 1.93 2.754(5) 162.7
O10 H10A O2 4_556 0.85 2.10 2.788(5) 137.9
O10 H10B O3 3_856 0.85 1.96 2.746(5) 154.6
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168310293
