Bis(triethanolamine)bis(μ~2~-trimesato)dicobalt(II): a Co^II^ dimer with an unreported two-dimensional supramolecular topology formed from triethanolamine and trimesic acid ligands
Xie, Min; Xu, Guo-Hai; Acta Crystallographica Section C 72 (2016) 143–148; doi:10.1107/S2053229616000504

data_2020403
_publ_section_title
;
 Bis(triethanolamine)bis(\m~2~-trimesato)dicobalt(II): a Co^II^ dimer with
 an unreported two-dimensional supramolecular topology formed from
 triethanolamine and trimesic acid ligands
;
_journal_coeditor_code           LF3026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              143
_journal_page_last               148
_journal_paper_doi               10.1107/S2053229616000504
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co2 (C9 H4 O6)2 (C6 H15 N O3)2]'
_chemical_formula_moiety         'C30 H38 Co2 N2 O18'
_chemical_formula_sum            'C30 H38 Co2 N2 O18'
_chemical_formula_weight         832.48
_chemical_melting_point          ?
_chemical_name_systematic
Bis(\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)bis[(triethanolamine-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cobalt(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.449(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1337(5)
_cell_length_b                   9.8973(4)
_cell_length_c                   14.5191(6)
_cell_measurement_reflns_used    293(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1689.77(14)
_computing_cell_refinement
;
SAINT (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1997)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 1990)
;
_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 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3183
_reflns_number_total             3770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3026sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2020403.cif.
;
_cod_original_cell_volume        1689.77(12)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020403