Hexaaquacobalt(II) 2,2'-[naphthalene-1,8-diylbis(oxy)]diacetate dihydrate
Shi, Hui Fang; Wu, Tao; Jiang, Peng Gang; Hao, Zhi; Zhang, Miao Miao; Acta Crystallographica Section E 69 (2013) m103–m104; doi:10.1107/S1600536813000512

data_2237414
_publ_section_title
;
 Hexaaquacobalt(II) 2,2'-[naphthalene-1,8-diylbis(oxy)]diacetate dihydrate
;
_journal_coeditor_code           VM2185
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m104
_journal_paper_doi               10.1107/S1600536813000512
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (H2 O)6] (C14 H10 O6), 2H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, C14 H10 O6 2-, 2(H2 O)'
_chemical_formula_sum            'C14 H26 Co O14'
_chemical_formula_weight         477.28
_chemical_name_systematic
;
Hexaaquacobalt(II) 2,2'-[naphthalene-1,8-diylbis(oxy)]diacetate  dihydrate
;
_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                79.669(10)
_cell_angle_beta                 79.963(11)
_cell_angle_gamma                64.911(8)
_cell_formula_units_Z            1
_cell_length_a                   6.377(2)
_cell_length_b                   6.642(2)
_cell_length_c                   12.979(5)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      3.2104
_cell_volume                     486.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3126
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             249
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0408P)^2^+0.1833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1605
_reflns_number_total             1678
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2185.cif
_cod_data_source_block           I
_cod_database_code               2237414
_cod_database_fobs_code          2237414