Phase Transition and Negative Thermal Expansion in Guanidinium Magnesium-Hypophosphite Hybrid Perovskite
Gao, Hong-Qiang; Wei, Wen-Juan; Tan, Yu-Hui; Tang, Yun-Zhi; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01654

data_4003647
_publ_section_title
;
 Phase Transition and Negative Thermal Expansion in Guanidinium
 Magnesium-Hypophosphite Hybrid Perovskite
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01654
_journal_year                    2020
_chemical_formula_moiety         '0.11(H24 Mg4 O24 P12), 0.44(C H6 N3)'
_chemical_formula_sum            'C2 H24 Mg2 N6 O12 P6'
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_cell_length_c                   15.52776(14)
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_diffrn_measured_fraction_theta_max 0.957
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         73.718
_diffrn_reflns_theta_min         5.669
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     305
_refine_ls_number_reflns         4090
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_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0338
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_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^)+(0.0441P)^2^+1.0444P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           exp_38_06_200_00
_cod_original_cell_volume        1053.428(18)
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