Enantioenriched Cobalt Phosphonate Containing Δ-Type Chains and Showing Slow Magnetization Relaxation.
Liu, Bei; Xu, Yan; Bao, Song-Song; Huang, Xin-Da; Liu, Min; Zheng, Li-Min; Inorganic chemistry 55 (2016) 9521–9523; doi:10.1021/acs.inorgchem.6b01854

data_4348968
_publ_section_title
;
 Enantioenriched Cobalt Phosphonate Containing \D-Type Chains and Showing
 Slow Magnetization Relaxation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9521
_journal_page_last               9523
_journal_paper_doi               10.1021/acs.inorgchem.6b01854
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C11 H11 Co2 O8 P'
_chemical_formula_sum            'C11 H11 Co2 O8 P'
_chemical_formula_weight         420.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.223(4)
_cell_length_b                   11.054(8)
_cell_length_c                   19.003(13)
_cell_measurement_reflns_used    591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.431
_cell_measurement_theta_min      3.686
_cell_volume                     1307.2(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9035
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 487 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                1704
_reflns_number_total             3240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01854_si_002.cif
_cod_data_source_block           1
_cod_database_code               4348968
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-4
_shelx_res_checksum              73651
_shelx_hkl_checksum              79418