Magnetic and thermal studies of a coordination polymer: bis(glycolato)nickel(ii)
Nakane, Tomohiro; Aoyagi, Shinobu; Fujita, Wataru; New Journal of Chemistry 44 (2020) 10519–10524; doi:10.1039/D0NJ01450H

data_7059680
_publ_section_title
;
 Magnetic and thermal studies of a coordination polymer:
 bis(glycolato)nickel(ii)
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10519
_journal_page_last               10524
_journal_paper_doi               10.1039/D0NJ01450H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C4 H6 Ni O6'
_chemical_formula_weight         208.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1389(17)
_cell_length_b                   7.650(2)
_cell_length_c                   8.618(3)
_cell_measurement_reflns_used    1057
_cell_measurement_temperature    299(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.60
_cell_volume                     326.61(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(1)
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.621
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       prism
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.0950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                681
_reflns_number_total             740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01450h1.cif
_cod_data_source_block           200422f1a_299k
_cod_depositor_comments
;Adding full bibliography for 7059680--7059681.cif.

 Adding full bibliography for 7059680--7059681.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059680
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.590
_shelx_res_checksum              16032