Phase Transitions and Coexistence of Magnetic and Electric Orders in the Methylhydrazinium Metal Formate Frameworks
Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam; Chemistry of Materials 29 (2017) 2264–; doi:10.1021/acs.chemmater.6b05249

data_4002719
_publ_section_title
;
 Phase Transitions and Coexistence of Magnetic and Electric Orders in the
 Methylhydrazinium Metal Formate Frameworks
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2264
_journal_paper_doi               10.1021/acs.chemmater.6b05249
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C4 H10 Mg N2 O6'
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_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
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_diffrn_ambient_environment      air
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_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.920
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         29.554
_diffrn_reflns_theta_min         3.434
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.6(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
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_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^)+(0.0328P)^2^+0.5434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                625
_reflns_number_total             713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05249_si_004.cif
_cod_data_source_block           Mg280
_cod_depositor_comments
'Adding full bibliography for 4002715--4002727.cif.'
_cod_original_cell_volume        1269.60(13)
_cod_database_code               4002719
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.979
_oxdiff_exptl_absorpt_empirical_full_max 1.019
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              35666
_shelx_hkl_checksum              43323