Stable carbamate pathway towards organic–inorganic hybrid perovskites and aromatic imines
Lee, Kyu Hyung; Kim, Sun Joo; Park, Hee Sun; Lim, Byung Wook; Lee, Byeongno; Park, Young Jun; Nam, Wonwoo; Hur, Nam Hwi; RSC Advances 10 (2020) 38055–38062; doi:10.1039/D0RA07814J

data_7241681
_publ_section_title
;
 Stable carbamate pathway towards organic--inorganic hybrid perovskites
 and aromatic imines
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              38055
_journal_page_last               38062
_journal_paper_doi               10.1039/D0RA07814J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         CH3NH3+CH3NHCO2-
_chemical_formula_sum            'C3 H10 N2 O2'
_chemical_formula_weight         106.13
_chemical_name_common            'methyl ammonium methyl carbamate'
_chemical_name_systematic        'methyl ammonium methyl carbamate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-16 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3493(2)
_cell_length_b                   6.97870(10)
_cell_length_c                   9.1550(2)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2852
_cell_measurement_theta_min      2.2246
_cell_volume                     597.33(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9455
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.0130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                1436
_reflns_number_total             1444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra07814j2.cif
_cod_data_source_block           I
_cod_database_code               7241681