Crystal structures, and magnetic and thermal properties of basic copper formates with two-dimensional triangular-lattice magnetic networks
Fujita, Wataru; RSC Advances 8 (2018) 32490–; doi:10.1039/C8RA07134A

data_7231533
_publ_section_title
;
 Crystal structures, and magnetic and thermal properties of basic copper
 formates with two-dimensional triangular-lattice magnetic networks
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              32490
_journal_paper_doi               10.1039/C8RA07134A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C2 H6 Cu3 O8'
_chemical_formula_sum            'C2 H6 Cu3 O8'
_chemical_formula_weight         348.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.878(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.0572(7)
_cell_length_b                   9.1203(7)
_cell_length_c                   5.7992(5)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    290
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.70
_cell_volume                     359.02(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    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2569
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.742
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.817
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     69
_refine_ls_number_reflns         809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                670
_reflns_number_total             809
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ra07134a2.cif
_cod_data_source_block           160414f4
_cod_database_code               7231533
_shelx_res_checksum              50074