Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by carboxylate groups
da Cunha, Tamyris T.; da Silveira, Cleverton O. C.; Barbosa, Vitor M. M.; Oliveira, Willian X. C.; da Silva Júnior, Eufrânio N.; Ferreira, Fabio F.; Pedroso, Emerson F.; Pereira, Cynthia L. M.; CrystEngComm 23 (2021) 1885–1897; doi:10.1039/D0CE01742F

data_7242175
_publ_section_title
;
 Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by
 carboxylate groups
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1885
_journal_page_last               1897
_journal_paper_doi               10.1039/D0CE01742F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C16 H16 N2 O10 Zn'
_chemical_formula_weight         461.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.847(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3838(6)
_cell_length_b                   7.2105(3)
_cell_length_c                   20.8942(9)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2020
_cell_measurement_theta_min      3.2730
_cell_volume                     1794.81(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0295P)^2^+1.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1711
_reflns_number_total             1822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01742f2.cif
_cod_data_source_block           Zn(H2O)2L2
_cod_depositor_comments
'Adding full bibliography for 7242174--7242176.cif.'
_cod_original_cell_volume        1794.81(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242175
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              55861
_shelx_hkl_checksum              12730