#------------------------------------------------------------------------------
#$Date: 2024-05-17 05:02:20 +0300 (Fri, 17 May 2024) $
#$Revision: 291900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312507.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_2312507
loop_
_publ_author_name
'Chinchan, Kunlanit'
'Jiajaroen, Suwadee'
'Theppitak, Chatphorn'
'Laksee, Sakchai'
'Sukwattanasinitt, Mongkol'
'Chainok, Kittipong'
_publ_section_title
;
 Synthesis, structure and photoluminescence properties of
 heterometallic-based coordination polymers of trimesic acid.
;
_journal_coeditor_code           JX3081
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624003528
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ca Co (C6 H4 O6)2 (H2 O)8]'
_chemical_formula_moiety         'C18 H24 Ca Co O20'
_chemical_formula_sum            'C18 H24 Ca Co O20'
_chemical_formula_weight         659.38
_chemical_name_systematic
catena-Poly[[tetraaquacobalt(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-[tetraaquacalcium(II)]-μ-5-carboxybenzene-1,3-dicarboxylato]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.557(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.875(5)
_cell_length_b                   20.192(4)
_cell_length_c                   6.5339(16)
_cell_measurement_reflns_used    1029
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.063
_cell_volume                     2332.0(10)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15563
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       Block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0278
_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/[σ²(Fo²)+(0.0313P)²+2.5603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                1996
_reflns_number_total             2391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3081sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2332.0(9)
_cod_database_code               2312507
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.250000 -0.250000 0.000000 0.01469(11) Uani d 1 . .
Ca Ca1 0.000000 0.12635(3) 0.250000 0.01778(14) Uani d 1 . .
O O1 -0.26153(7) -0.14844(6) -0.0159(2) 0.0206(3) Uani d 1 . .
O O2 -0.38504(8) -0.13906(7) -0.0181(3) 0.0313(4) Uani d 1 . .
O O3 -0.09133(8) 0.04081(7) 0.1066(3) 0.0310(4) Uani d 1 . .
O O4 -0.13376(8) 0.14265(6) 0.0630(2) 0.0215(3) Uani d 1 . .
O O5 -0.42037(8) 0.17700(7) -0.0281(3) 0.0297(4) Uani d 1 . .
O O6 -0.48777(9) 0.08571(7) -0.0039(3) 0.0407(5) Uani d 1 . .
H H6 -0.5234(11) 0.1125(10) 0.002(6) 0.087(13) Uiso d 1 . .
O O7 -0.35291(8) -0.26895(7) -0.2116(2) 0.0227(3) Uani d 1 . .
H H7A -0.3494(13) -0.2972(10) -0.300(3) 0.034 Uiso d 1 . .
H H7B -0.3705(12) -0.2350(9) -0.276(3) 0.034 Uiso d 1 . .
O O8 -0.19074(8) -0.24851(7) -0.2501(2) 0.0229(3) Uani d 1 . .
H H8A -0.1800(13) -0.2130(9) -0.301(3) 0.034 Uiso d 1 . .
H H8B -0.1526(11) -0.2726(11) -0.246(4) 0.034 Uiso d 1 . .
O O9 0.05539(10) 0.08955(8) -0.0523(3) 0.0356(4) Uani d 1 . .
H H9A 0.065634 0.051501 -0.092519 0.073(11) Uiso d 1 . .
H H9B 0.073504 0.120881 -0.116119 0.29(4) Uiso d 1 . .
O O10 0.02452(9) 0.22094(8) 0.0473(3) 0.0334(4) Uani d 1 . .
H H10A 0.0001(14) 0.2577(9) 0.046(4) 0.050 Uiso d 1 . .
H H10B 0.0613(13) 0.2272(12) -0.016(4) 0.050 Uiso d 1 . .
C C1 -0.32040(11) -0.11426(9) -0.0148(3) 0.0160(4) Uani d 1 . .
C C2 -0.30970(11) -0.03988(9) -0.0098(3) 0.0147(4) Uani d 1 . .
C C3 -0.23698(11) -0.01371(9) 0.0155(3) 0.0157(4) Uani d 1 . .
H H3 -0.195739 -0.042261 0.027325 0.019 Uiso calc 1 . .
C C4 -0.22463(11) 0.05446(9) 0.0235(3) 0.0142(4) Uani d 1 . .
C C5 -0.28623(11) 0.09733(9) 0.0050(3) 0.0145(4) Uani d 1 . .
H H5 -0.278678 0.142906 0.006890 0.017 Uiso calc 1 . .
C C6 -0.35936(11) 0.07153(9) -0.0162(3) 0.0152(4) Uani d 1 . .
C C7 -0.37086(11) 0.00333(9) -0.0247(3) 0.0167(4) Uani d 1 . .
H H7 -0.419827 -0.013462 -0.040546 0.020 Uiso calc 1 . .
C C8 -0.14511(11) 0.08041(9) 0.0646(3) 0.0174(4) Uani d 1 . .
C C9 -0.42526(11) 0.11676(9) -0.0183(3) 0.0185(4) Uani d 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'
Ca Ca 0.2262 0.3064 '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
_geom_angle_publ_flag
O1 Co1 O1 . 7_445 180.0 ?
O1 Co1 O7 7_445 . 85.73(5) ?
O1 Co1 O7 . 7_445 85.73(5) ?
O1 Co1 O7 . . 94.27(5) ?
O1 Co1 O7 7_445 7_445 94.27(5) ?
O1 Co1 O8 . 7_445 89.72(5) ?
O1 Co1 O8 . . 90.27(5) ?
O1 Co1 O8 7_445 7_445 90.28(5) ?
O1 Co1 O8 7_445 . 89.73(5) ?
O7 Co1 O7 . 7_445 180.0 ?
O8 Co1 O7 . . 89.10(6) ?
O8 Co1 O7 7_445 . 90.90(6) ?
O8 Co1 O7 . 7_445 90.90(6) ?
O8 Co1 O7 7_445 7_445 89.10(6) ?
O8 Co1 O8 7_445 . 180.0 ?
O3 Ca1 O3 . 2 90.98(7) ?
O3 Ca1 O4 2 2 52.03(5) ?
O3 Ca1 O4 . . 52.03(5) ?
O3 Ca1 O4 . 2 142.83(5) ?
O3 Ca1 O4 2 . 142.83(5) ?
O4 Ca1 O4 2 . 165.11(6) ?
O9 Ca1 O3 . 2 76.69(6) ?
O9 Ca1 O3 2 2 78.78(6) ?
O9 Ca1 O3 2 . 76.69(6) ?
O9 Ca1 O3 . . 78.78(6) ?
O9 Ca1 O4 2 2 96.66(5) ?
O9 Ca1 O4 2 . 87.86(6) ?
O9 Ca1 O4 . . 96.66(5) ?
O9 Ca1 O4 . 2 87.86(6) ?
O9 Ca1 O9 2 . 144.73(8) ?
O10 Ca1 O3 . 2 127.04(5) ?
O10 Ca1 O3 2 2 120.85(6) ?
O10 Ca1 O3 . . 120.85(6) ?
O10 Ca1 O3 2 . 127.04(5) ?
O10 Ca1 O4 . 2 85.77(5) ?
O10 Ca1 O4 . . 82.40(5) ?
O10 Ca1 O4 2 . 85.77(5) ?
O10 Ca1 O4 2 2 82.40(5) ?
O10 Ca1 O9 2 . 144.47(6) ?
O10 Ca1 O9 . 2 144.47(6) ?
O10 Ca1 O9 2 2 70.62(6) ?
O10 Ca1 O9 . . 70.62(6) ?
O10 Ca1 O10 2 . 74.63(9) ?
C1 O1 Co1 . . 128.47(12) ?
C8 O3 Ca1 . . 94.55(12) ?
C8 O4 Ca1 . . 90.45(11) ?
C9 O6 H6 . . 111.1(13) ?
Co1 O7 H7A . . 115.2(16) ?
Co1 O7 H7B . . 113.2(15) ?
H7A O7 H7B . . 106(2) ?
Co1 O8 H8A . . 120.2(15) ?
Co1 O8 H8B . . 118.4(15) ?
H8A O8 H8B . . 106(2) ?
Ca1 O9 H9A . . 131.4 ?
Ca1 O9 H9B . . 113.5 ?
H9A O9 H9B . . 114.3 ?
Ca1 O10 H10A . . 123.9(15) ?
Ca1 O10 H10B . . 127.9(16) ?
H10A O10 H10B . . 107(2) ?
O1 C1 C2 . . 116.17(17) ?
O2 C1 O1 . . 123.26(17) ?
O2 C1 C2 . . 120.57(17) ?
C3 C2 C1 . . 119.52(17) ?
C3 C2 C7 . . 118.76(17) ?
C7 C2 C1 . . 121.70(17) ?
C2 C3 H3 . . 119.3 ?
C2 C3 C4 . . 121.34(17) ?
C4 C3 H3 . . 119.3 ?
C3 C4 C8 . . 119.47(17) ?
C5 C4 C3 . . 119.48(17) ?
C5 C4 C8 . . 120.95(17) ?
C4 C5 H5 . . 120.2 ?
C4 C5 C6 . . 119.61(17) ?
C6 C5 H5 . . 120.2 ?
C5 C6 C9 . . 120.02(16) ?
C7 C6 C5 . . 120.26(17) ?
C7 C6 C9 . . 119.63(17) ?
C2 C7 C6 . . 120.52(18) ?
C2 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
O3 C8 O4 . . 121.02(18) ?
O3 C8 C4 . . 119.55(17) ?
O4 C8 C4 . . 119.39(17) ?
O5 C9 O6 . . 123.65(18) ?
O5 C9 C6 . . 123.26(18) ?
O6 C9 C6 . . 113.07(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.0620(13) ?
Co1 O1 7_445 2.0621(13) ?
Co1 O7 . 2.1645(15) ?
Co1 O7 7_445 2.1646(15) ?
Co1 O8 7_445 2.0760(15) ?
Co1 O8 . 2.0760(15) ?
Ca1 O3 2 2.4641(15) ?
Ca1 O3 . 2.4641(15) ?
Ca1 O4 . 2.5393(15) ?
Ca1 O4 2 2.5393(15) ?
Ca1 O9 2 2.4526(17) ?
Ca1 O9 . 2.4526(17) ?
Ca1 O10 . 2.4013(16) ?
Ca1 O10 2 2.4013(16) ?
O1 C1 . 1.259(2) ?
O2 C1 . 1.257(2) ?
O3 C8 . 1.249(2) ?
O4 C8 . 1.273(2) ?
O5 C9 . 1.222(2) ?
O6 H6 . 0.841(18) ?
O6 C9 . 1.297(2) ?
O7 H7A . 0.819(15) ?
O7 H7B . 0.839(15) ?
O8 H8A . 0.824(15) ?
O8 H8B . 0.835(15) ?
O9 H9A . 0.8410 ?
O9 H9B . 0.8481 ?
O10 H10A . 0.861(15) ?
O10 H10B . 0.835(16) ?
C1 C2 . 1.514(3) ?
C2 C3 . 1.390(3) ?
C2 C7 . 1.391(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.394(3) ?
C4 C5 . 1.392(3) ?
C4 C8 . 1.501(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.395(3) ?
C6 C7 . 1.392(3) ?
C6 C9 . 1.489(3) ?
C7 H7 . 0.9300 ?
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
_geom_hbond_publ_flag
O6 H6 O2 5_455 0.841(18) 1.740(17) 2.539(2) 158(2) yes
O7 H7A O4 4_444 0.819(15) 2.092(15) 2.890(2) 165(2) yes
O7 H7B O5 6 0.839(15) 2.110(16) 2.904(2) 158(2) yes
O8 H8A O4 6 0.824(15) 1.927(15) 2.732(2) 165(2) yes
O8 H8B O2 7_445 0.835(15) 2.50(2) 3.058(2) 124.9(17) yes
O8 H8B O5 4_444 0.835(15) 2.342(17) 3.027(2) 140(2) yes
O9 H9A O3 5 0.84(2) 1.93(2) 2.745(2) 164.6(2) yes
O10 H10A O5 7_455 0.861(15) 1.932(18) 2.768(2) 163(3) yes
O10 H10B O7 3 0.835(16) 2.141(16) 2.968(2) 171(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 O1 C1 O2 . . . . -5.3(3) ?
Co1 O1 C1 C2 . . . . 174.87(12) ?
Ca1 O3 C8 O4 . . . . 14.5(2) ?
Ca1 O3 C8 C4 . . . . -163.08(15) ?
Ca1 O4 C8 O3 . . . . -14.0(2) ?
Ca1 O4 C8 C4 . . . . 163.57(16) ?
O1 C1 C2 C3 . . . . -6.8(3) ?
O1 C1 C2 C7 . . . . 174.80(18) ?
O2 C1 C2 C3 . . . . 173.34(19) ?
O2 C1 C2 C7 . . . . -5.1(3) ?
C1 C2 C3 C4 . . . . -179.23(17) ?
C1 C2 C7 C6 . . . . 178.93(17) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C2 C3 C4 C8 . . . . 176.09(18) ?
C3 C2 C7 C6 . . . . 0.5(3) ?
C3 C4 C5 C6 . . . . 1.5(3) ?
C3 C4 C8 O3 . . . . -5.4(3) ?
C3 C4 C8 O4 . . . . 177.01(18) ?
C4 C5 C6 C7 . . . . -1.8(3) ?
C4 C5 C6 C9 . . . . 174.90(17) ?
C5 C4 C8 O3 . . . . 170.90(19) ?
C5 C4 C8 O4 . . . . -6.7(3) ?
C5 C6 C7 C2 . . . . 0.8(3) ?
C5 C6 C9 O5 . . . . 9.4(3) ?
C5 C6 C9 O6 . . . . -169.1(2) ?
C7 C2 C3 C4 . . . . -0.8(3) ?
C7 C6 C9 O5 . . . . -173.9(2) ?
C7 C6 C9 O6 . . . . 7.6(3) ?
C8 C4 C5 C6 . . . . -174.76(17) ?
C9 C6 C7 C2 . . . . -175.93(18) ?

_cod_database_fobs_code 2312507
