Crystal structure of <i>catena</i>-poly[[[tetra-aquacobalt(II)]-μ<sub>2</sub>-1,5-di-hydroxy-naphthalene-2,6-di-carboxyl-ato] di-methyl-formamide disolvate].
Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 204–207; doi:10.1107/S2056989025000982

data_2023382
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[tetra-aquacobalt(II)]-&#x3bc;<sub>2</sub>-1,5-di-hydroxy-naphthalene-2,6-di-carboxyl-ato]
 di-methyl-formamide disolvate].
;
_journal_coeditor_code           JP2016
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              204
_journal_page_last               207
_journal_paper_doi               10.1107/S2056989025000982
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co (C12 H6 O6) (H2 O1)4], 2C3 H7 N1 O1'
_chemical_formula_moiety         'C18 H28 Co N2 O12'
_chemical_formula_sum            'C18 H28 Co N2 O12'
_chemical_formula_weight         523.35
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m~2~-1,5-dihydroxynaphthalene-2,6-dicarboxylato] dimethylformamide disolvate]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                85.543(5)
_cell_angle_beta                 84.371(5)
_cell_angle_gamma                83.981(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8860(10)
_cell_length_b                   6.9450(10)
_cell_length_c                   12.0366(15)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.31
_cell_volume                     568.37(14)
_computing_cell_refinement
;
<i>RAPID-AUTO</i> (Rigaku, 2002)
;
_computing_data_collection
;
<i>RAPID-AUTO</i> (Rigaku, 2002)
;
_computing_data_reduction
;
<i>RAPID-AUTO</i> (Rigaku, 2002)
;
_computing_molecular_graphics
;
<i>Yadokari-XG</i> (Wakita, 2001)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Wakita, 2001)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9228
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.302
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             273
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0456P)^2^+0.1029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2413
_reflns_number_total             2595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2016.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023382.cif.'
_cod_database_code               2023382
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.922
_shelx_hkl_checksum              87670
_shelx_res_checksum              22031