Two new cobalt(II) fumarates and a redetermination of tetraaquacobalt(II) fumarate monohydrate
Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U.; Acta Crystallographica Section C 65 (2009) m347–m351; doi:10.1107/S0108270109030510

data_2017285
_publ_section_title
;
 Two new cobalt(II) fumarates and a redetermination of
 tetraaquacobalt(II) fumarate monohydrate
;
_journal_coeditor_code           FG3108
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m347
_journal_page_last               m351
_journal_paper_doi               10.1107/S0108270109030510
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C4 H2 O4) (H2 O)3]'
_chemical_formula_moiety         'C4 H8 Co O7'
_chemical_formula_sum            'C4 H8 Co O7'
_chemical_formula_weight         227.03
_chemical_name_common            'cobalt(II) fumarate trihydrate'
_chemical_name_systematic
;
Poly[triaqua-\m~4~-fumarato-cobalt(II)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.51(2)
_cell_angle_beta                 112.03(2)
_cell_angle_gamma                92.82(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8793(17)
_cell_length_b                   7.644(2)
_cell_length_c                   8.026(3)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     379.8(2)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0781
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         107
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         1.065
_refine_diff_density_min         -0.937
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s\^2\^(Fo\^2\^)+(0.04P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1660
_reflns_number_total             2411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3108.cif
_cod_data_source_block           I
_cod_database_code               2017285
_cod_database_fobs_code          2017285