Hexaaquacobalt(II) Bis(hydrogen cyclopropane-1,1-dicarboxylate)
Schwarz, Thomas; Petri, Alke; Schilling, Joachim; Lentz, Axel; Acta Crystallographica Section C 54 (1998) 1104–1105; doi:10.1107/S0108270198002960

data_2007554
_publ_section_title
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 Hexaaquacobalt(II) Bis(hydrogen cyclopropane-1,1-dicarboxylate)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1104
_journal_page_last               1105
_journal_paper_doi               10.1107/S0108270198002960
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (H2 O1)6] (C5 H5 O4)2'
_chemical_formula_moiety         'Co1 H12 O6 , (C5 H5 O4)2'
_chemical_formula_sum            'C10 H22 Co O14'
_chemical_formula_weight         425.20
_chemical_name_common
Hexaquocobalt(II)-cyclopropane-1,1-hydrogencarboxylate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.126(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4014(11)
_cell_length_b                   9.2804(12)
_cell_length_c                   13.606(2)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     807.1(2)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1995)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'PLATON92 (Spek, 1992)'
_computing_publication_material  'PLATON92 and PLUTON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 0.495
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       Rotation
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2853
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      1.72
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^+1.4573P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                657
_reflns_number_total             680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1008.cif
_cod_data_source_block           os1008
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0617P)^2^+1.4573P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0617P)^2^+1.4573P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'A 2/m'
_cod_original_formula_sum        'C10 H22 Co1 O14'
_cod_database_code               2007554