Cobalt adipate, Co(C6H8O4): antiferromagnetic structure, unusual thermal expansion and magnetoelastic coupling
Saines, Paul J.; Barton, Phillip T.; Jura, Marek; Knight, Kevin S.; Cheetham, Anthony K.; Materials Horizons 1 (2014) 332–; doi:10.1039/c4mh00009a

data_1514322
_publ_section_title
;
 Cobalt adipate, Co(C6H8O4): antiferromagnetic structure, unusual thermal
 expansion and magnetoelastic coupling
;
_journal_issue                   3
_journal_name_full               'Materials Horizons'
_journal_page_first              332
_journal_paper_doi               10.1039/c4mh00009a
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C6 H8 Co O4'
_chemical_formula_sum            'C6 H8 Co O4'
_chemical_formula_weight         203.05
_chemical_name_common            'Co adipate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-12-11
_audit_creation_method
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
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_cell_angle_alpha                90
_cell_angle_beta                 90.212(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1473(8)
_cell_length_b                   4.7928(2)
_cell_length_c                   9.2488(5)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      26.8920
_cell_measurement_theta_min      4.4250
_cell_volume                     715.77(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla 2012)'
_diffrn_ambient_temperature      10(2)
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0189208000
_diffrn_orient_matrix_UB_12      -0.1054421000
_diffrn_orient_matrix_UB_13      0.0421931000
_diffrn_orient_matrix_UB_21      -0.0396312000
_diffrn_orient_matrix_UB_22      0.0473883000
_diffrn_orient_matrix_UB_23      -0.0223759000
_diffrn_orient_matrix_UB_31      0.0012710000
_diffrn_orient_matrix_UB_32      -0.0923083000
_diffrn_orient_matrix_UB_33      -0.0600283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2444
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        26.340
_diffrn_reflns_theta_max         28.876
_diffrn_reflns_theta_min         3.786
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       platelet
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2177
_exptl_crystal_size_mid          0.1629
_exptl_crystal_size_min          0.0162
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0657P)^2^+6.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1345
_reflns_number_total             1605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4mh00009a.txt
_cod_data_source_block           coadipate_copiedfromrt
_cod_database_code               1514322
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Co C6 H8 O4'
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B)
;
_shelx_res_checksum              10552
_shelx_hkl_checksum              48611