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_2017287
_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)4], H2 O'
_chemical_formula_moiety         'C4 H10 Co O8, H2 O'
_chemical_formula_sum            'C4 H12 Co O9'
_chemical_formula_weight         263.07
_chemical_name_common            'cobalt(II) fumarate pentahydrate'
_chemical_name_systematic
;
<i>catena</i>-poly[[[tetraaquacobalt(II)]-\m~2~-fumarato] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.188(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2561(11)
_cell_length_b                   13.145(2)
_cell_length_c                   13.321(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     916.6(3)
_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      166(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.955
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8327
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         34.17
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         188
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.0653(17)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s\^2\^(Fo\^2\^)+(0.02P)\^2\^+0.6P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                1771
_reflns_number_total             1815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3108.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017287
_cod_database_fobs_code          2017287