Room-Temperature Polar Order in [NH4][Cd(HCOO)3] - A Hybrid Inorganic-Organic Compound with a Unique Perovskite Architecture.
Gómez-Aguirre, L C; Pato-Doldán, B; Stroppa, A.; Yáñez-Vilar, S; Bayarjargal, L.; Winkler, B.; Castro-García, S; Mira, J.; Sánchez-Andújar, M; Señarís-Rodríguez, M A; Inorganic chemistry 54 (2015) 2109–; doi:10.1021/ic502218n

data_4342363
_publ_section_title
;
 Room-Temperature Polar Order in [NH4][Cd(HCOO)3] - A Hybrid
 Inorganic-Organic Compound with a Unique Perovskite Architecture.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2109
_journal_paper_doi               10.1021/ic502218n
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C3 H7 Cd N O6'
_chemical_formula_weight         265.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.99490(10)
_cell_length_b                   9.5029(2)
_cell_length_c                   10.8457(2)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.783
_cell_measurement_theta_min      7.233
_cell_volume                     720.93(2)
_computing_cell_refinement       'SAINT V7.12A Bruker Nonius 2004'
_computing_data_collection       'Apex2 V.1.0-27 Bruker Nonius 2005'
_computing_data_reduction        'SAINT & XPREP V.6.14 2003 Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8833
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.1022(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.0227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                1734
_reflns_number_total             1816
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502218n_si_002.cif
_cod_data_source_block           new2
_cod_depositor_comments
'Adding full bibliography for 4342361--4342363.cif.'
_cod_database_code               4342363