[μ-6,9-Bis(carboxylatomethyl)-3,12-bis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioato]bis[aquacobalt(II)] tetrahydrate
Qian, Qi-feng; Wu, Jin-hui; Qian, Jin-liang; Acta Crystallographica Section E 69 (2013) m97–; doi:10.1107/S1600536813000196

data_2237412
_publ_section_title
;
 [\m-6,9-Bis(carboxylatomethyl)-3,12-bis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioato]bis[aquacobalt(II)]
 tetrahydrate
;
_journal_coeditor_code           TK5188
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m97
_journal_paper_doi               10.1107/S1600536813000196
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co2 (C18 H26 N4 O12) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C18 H30 Co2 N4 O14, 4(H2 O)'
_chemical_formula_sum            'C18 H38 Co2 N4 O18'
_chemical_formula_weight         716.38
_chemical_name_systematic
;
[\m-6,9-Bis(carboxylatomethyl)-3,12-bis(carboxymethyl)-3,6,9,12-
tetraazatetradecanedioato]bis[aquacobalt(II)] tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.238(4)
_cell_angle_beta                 100.986(3)
_cell_angle_gamma                100.425(4)
_cell_formula_units_Z            1
_cell_length_a                   7.0972(15)
_cell_length_b                   8.7025(19)
_cell_length_c                   11.968(3)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.62
_cell_volume                     682.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8012
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2182
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5188.cif
_cod_data_source_block           I
_cod_database_code               2237412
_cod_database_fobs_code          2237412