Hexaaquacobalt(II) bis(4-nitrophenoxyacetate) pentahydrate
Gao, Jin-Sheng; Li, Bai-Yan; Hou, Guang-Feng; Zhang, Yi-Ming; Yan, Peng-Fei; Acta Crystallographica Section E 62 (2006) m3029–m3030; doi:10.1107/S1600536806043133

data_2210969
_publ_section_title
;
 Hexaaquacobalt(II) bis(4-nitrophenoxyacetate) pentahydrate
;
_journal_coeditor_code           DN2076
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3029
_journal_page_last               m3030
_journal_paper_doi               10.1107/S1600536806043133
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (H2 O)6] (C8 H6 N O5)2, 5H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, 2C8 H6 N O5 -, 5H2 O'
_chemical_formula_sum            'C16 H34 Co N2 O21'
_chemical_formula_weight         649.38
_chemical_name_systematic
;
Hexaaquacobalt(II) bis(4-nitrophenoxyacetate) pentahydrate
;
_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
_cell_angle_alpha                87.92(3)
_cell_angle_beta                 87.88(3)
_cell_angle_gamma                84.15(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0337(14)
_cell_length_b                   10.687(2)
_cell_length_c                   18.466(4)
_cell_measurement_reflns_used    10795
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      6.16
_cell_volume                     1379.2(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13564
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.039P)^2^+0.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5286
_reflns_number_total             6214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2076.cif
_cod_data_source_block           I
_cod_database_code               2210969
_cod_database_fobs_code          2210969