A Three-Dimensional Coordination Framework with a Ferromagnetic Coupled Ni(II)-CrO4 Layer: Synthesis, Structure, and Magnetic Studies
Tang, Hsu-Yen; Lee, Gene-Hsiang; Ng, Kwai-Kong; Yang, Chen-I; Polymers 14 (2022) 1735–; doi:10.3390/polym14091735

data_1566929
_publ_section_title
;
 A Three-Dimensional Coordination Framework with a Ferromagnetic Coupled
 Ni(II)-CrO4 Layer: Synthesis, Structure, and Magnetic Studies
;
_journal_issue                   9
_journal_name_full               Polymers
_journal_page_first              1735
_journal_paper_doi               10.3390/polym14091735
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C8 H8 Cr N4 Ni O5'
_chemical_formula_weight         350.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.7114(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6931(2)
_cell_length_b                   8.4975(2)
_cell_length_c                   9.8328(2)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      3.20
_cell_volume                     545.53(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7519
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.983
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.0230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4577
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic20612.cif
_cod_data_source_block           ic20612
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              63084
_shelx_hkl_checksum              34617