Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'')(2-carboxyacetato-κ<i>O</i>)di-μ-chlorido-dicobalt(II)]
Bouaoud, Yasmina; Setifi, Zouaoui; Buvailo, Andrii; Potaskalov, Vadim A.; Merazig, Hocine; Dénés, Georges; Acta Crystallographica Section E 72 (2016) 21–24; doi:10.1107/S2056989015023269

data_2241437
_publ_section_title
;
 Crystal structure of
 poly[diaqua(\m-2-carboxyacetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')(2-carboxyacetato-\k<i>O</i>)di-\m-chlorido-dicobalt(II)]
;
_journal_coeditor_code           WM5235
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1107/S2056989015023269
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co2 (C3 H3 O4)2 Cl2 (H2 O)2]'
_chemical_formula_moiety         'C6 H10 Cl2 Co2 O10'
_chemical_formula_sum            'C6 H10 Cl2 Co2 O10'
_chemical_formula_weight         430.90
_chemical_name_systematic
Poly[diaqua(\m-2-carboxyacetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')(2-carboxyacetato-\k<i>O</i>)di-\m-chlorido-cobalt(II)]
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.568(5)
_cell_length_b                   8.879(5)
_cell_length_c                   19.168(5)
_cell_measurement_reflns_used    1003
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.36
_cell_volume                     1288.0(12)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6888
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0552P)^2^+0.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                1400
_reflns_number_total             1875
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5235sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241437.cif.

 Adding full bibliography for 2241437.cif.
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_cod_database_code               2241437
_cod_database_fobs_code          2241437