Magnetic, thermal, and neutron diffraction studies of a coordination polymer: bis(glycolato)cobalt(ii).
Nakane, Tomohiro; Yoneyama, Shota; Kodama, Takeshi; Kikuchi, Koichi; Nakao, Akiko; Ohhara, Takashi; Higashinaka, Ryuji; Matsuda, Tatsuma D.; Aoki, Yuji; Fujita, Wataru; Dalton transactions (Cambridge, England : 2003) 48 (2018) 333–338; doi:10.1039/c8dt04358b

data_7048269
_publ_section_title
;
 Magnetic, thermal, and neutron diffraction studies of a coordination
 polymer: bis(glycolato)cobalt(ii).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              333
_journal_page_last               338
_journal_paper_doi               10.1039/c8dt04358b
_journal_volume                  48
_journal_year                    2018
_chemical_formula_sum            'C4 H6 Co O6'
_chemical_formula_weight         209
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2018-11-27 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.492(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.170(3)
_cell_length_b                   7.697(5)
_cell_length_c                   8.701(5)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    20.0(5)
_cell_measurement_theta_max      68.8
_cell_measurement_theta_min      5.08
_cell_volume                     335.2(4)
_computing_cell_refinement       STARGazer
_computing_data_collection       STARGazer
_computing_data_reduction        'JANA2006(Petricek et al., 2006)'
_computing_molecular_graphics    'VESTA(Momma & Izumi, 2011)'
_computing_publication_material  'JANA2006(Petricek et al., 2006)'
_computing_structure_refinement  'JANA2006(Petricek et al., 2006)'
_computing_structure_solution    'JANA2006(Petricek et al., 2006)'
_diffrn_ambient_temperature      20.0(5)
_diffrn_detector_area_resol_mean '4 mm'
_diffrn_measured_fraction_theta_full 0.79
_diffrn_measured_fraction_theta_max 0.52
_diffrn_measurement_device       '2-cirle goniometer'
_diffrn_measurement_device_type
'single-crystal diffractometer SENJU at the BL18 in the MLF of the J-PARC'
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'J-PARC neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.4 - 4.4'
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5477
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         68.85
_diffrn_reflns_theta_min         5.08
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.0707
_exptl_crystal_description       prism
_exptl_crystal_F_000             210
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_refine_diff_density_max         11.88
_refine_diff_density_min         -4.96
_refine_ls_extinction_coef       22.6(8)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.11
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0067
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0081F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                4204
_reflns_number_total             5477
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c8dt04358b2.cif
_cod_data_source_block           20K_neutron_bgCo
_cod_depositor_comments
'Adding full bibliography for 7048267--7048269.cif.'
_cod_original_formula_sum        'C4 H6 Co1 O6'
_cod_database_code               7048269