Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.
Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam; Physical chemistry chemical physics : PCCP 20 (2018) 29951–29958; doi:10.1039/c8cp06190d

data_7231870
_publ_section_title
;
 Temperature-dependent studies of a new two-dimensional cadmium
 dicyanamide framework exhibiting an unusual temperature-induced
 irreversible phase transition into a three-dimensional perovskite-like
 framework.
;
_journal_issue                   47
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              29951
_journal_page_last               29958
_journal_paper_doi               10.1039/c8cp06190d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C36 H56 Cd2 N20'
_chemical_formula_weight         993.80
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yac'
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_symmetry_space_group_name_Hall  '-P 2yac'
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_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_ambient_temperature      297(2)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_source                   'fine-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
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_refine_ls_extinction_coef       0.0294(16)
_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_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0384P)^2^+0.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1992
_reflns_number_total             2574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp06190d2.cif
_cod_data_source_block           PhaseI
_cod_depositor_comments
'Adding full bibliography for 7231870--7231872.cif.'
_cod_database_code               7231870
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              17781