Switchable Magnetism: Neutron Diffraction Studies of the Desolvated Coordination Polymer Co3(OH)2(C4O4)2
Richard A. Mole; Muhammad A. Nadeem; John A. Stride; Vanessa K. Peterson; Paul T. Wood; Inorganic Chemistry 52 (2013) 13462–13468; doi:10.1021/ic4018344

data_4336823
_publ_section_title
;
 Switchable Magnetism: Neutron Diffraction Studies of the Desolvated
 Coordination Polymer Co3(OH)2(C4O4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13462
_journal_page_last               13468
_journal_paper_doi               10.1021/ic4018344
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C8 H2 Co3 O10'
_chemical_formula_weight         434.89
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_author_name               'Richard Mole'
_audit_creation_date             2013-10-10T06:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-10-10T06:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.725(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.2250(17)
_cell_length_b                   12.8799(33)
_cell_length_c                   5.4920(15)
_cell_volume                     652.5(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.958913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.125
_pd_meas_2theta_range_max        136.875
_pd_meas_2theta_range_min        16.0
_pd_phase_name                   'from C:/gsas/MyWork/kurmoo_cosq_dehyd.cif'
_pd_proc_2theta_range_inc        0.125
_pd_proc_2theta_range_max        136.9056
_pd_proc_2theta_range_min        16.0306
_pd_proc_info_datetime           2013-10-10T06:13:58
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    14029.4     2:   -2176.33     3:    622.014     4:   -34.2368    
      5:    150.422     6:   -43.1745     7:    102.341     8:    15.1180    
      9:   -31.0818    10:    85.9050    11:   -146.742    12:    27.8941    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0182
_pd_proc_ls_prof_wR_expected     0.0082
_pd_proc_ls_prof_wR_factor       0.0242
_refine_ls_goodness_of_fit_all   3.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.17758
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.609
_reflns_d_resolution_low         7.499
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             91
_cod_data_source_file            ic4018344_si_004.cif
_cod_data_source_block           COSQ_15K_2_publ
_cod_original_cell_volume        652.49(26)
_cod_database_code               4336823
_cod_database_fobs_code          4336823
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000