Synthesis and crystal structure of <i>catena</i>-poly[[hexaaqua{μ~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers
Ma, Jie; Zhang, Wen-Zhi; Xiong, Jie; Yan, Chun-Yan; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021008343

data_2243902
_publ_section_title
;
 Synthesis and crystal structure of
 <i>catena</i>-poly[[hexaaqua{\m~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
 pentahydrate] containing water tapes and pentamers
;
_journal_coeditor_code           CQ2045
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008343
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co2 (C12 H7 N O8) (H2 O)6], 5H2 O'
_chemical_formula_moiety         'C12 H19 Co2 N O14, 5 H2 O'
_chemical_formula_sum            'C12 H29 Co2 N O19'
_chemical_formula_weight         609.22
_chemical_name_systematic
'<i>catena</i>-Poly[[hexaaqua{\m~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate]'
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                64.882(5)
_cell_angle_beta                 71.276(7)
_cell_angle_gamma                86.692(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7653(15)
_cell_length_b                   11.725(2)
_cell_length_c                   11.8191(15)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.0145
_cell_volume                     1155.6(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.106
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                3498
_reflns_number_total             4052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2045sup1.cif
_cod_data_source_block           I
_cod_database_code               2243902
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.750
_cod_database_fobs_code 2243902