Deuterium substitution effects on the structural and magnetic phase transitions of a hydrogen-bonded coordination polymer, bis(glycolato)copper(ii).
Yoneyama, Shota; Kodama, Takeshi; Kikuchi, Koichi; Fujisawa, Takumi; Yamaguchi, Akira; Sumiyama, Akihiko; Shuku, Yoshiaki; Aoyagi, Shinobu; Fujita, Wataru; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16774–16778; doi:10.1039/c6dt03592b

data_7040795
_publ_section_title
;
 Deuterium substitution effects on the structural and magnetic phase
 transitions of a hydrogen-bonded coordination polymer,
 bis(glycolato)copper(ii).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16774
_journal_page_last               16778
_journal_paper_doi               10.1039/c6dt03592b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C4 H6 Cu O6'
_chemical_formula_sum            'C4 H6 Cu O6'
_chemical_formula_weight         213.63
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.338(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.0794(5)
_cell_length_b                   8.6924(8)
_cell_length_c                   7.7046(8)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    230
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      4.70
_cell_volume                     324.72(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      230
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2952
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         4.690
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             214.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     56
_refine_ls_number_reflns         720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                668
_reflns_number_total             720
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt03592b2.cif
_cod_data_source_block           160707f1
_cod_depositor_comments
'Adding full bibliography for 7040794--7040800.cif.'
_cod_database_code               7040795
_shelx_res_checksum              38249