Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride.
Abdel-Aal, Seham K; Souhassou, Mohamed; Durand, Pierrick; Lecomte, Claude; Abdel-Rahman, Ahmed S; Claiser, Nicolas; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623005309

data_2312151
_publ_section_title
;
 Synthesis, crystal structure and phase transitions of novel hybrid
 perovskite: bis(1,2-diaminopropane)
 di-&#x3bc;-chloro-bis[diaquadichloromanganate(II)] dichloride.
;
_journal_coeditor_code           YV5010SUP1
_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623005309
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'Cl3 H4 Mn O2, C3 H12 N2, Cl'
_chemical_formula_sum            'C3 H16 Cl4 Mn N2 O2'
_chemical_formula_weight         308.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     heavy
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                73.154(4)
_cell_angle_beta                 76.691(3)
_cell_angle_gamma                87.551(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9138(2)
_cell_length_b                   9.8318(4)
_cell_length_c                   10.8908(4)
_cell_measurement_temperature    100(5)
_cell_volume                     589.58(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9638
_diffrn_measured_fraction_theta_max 0.9638
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova dual Mo/Cu Atlas diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29228
_diffrn_reflns_theta_full        37.6507
_diffrn_reflns_theta_max         37.65
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   ' analytical and empirical'
_exptl_crystal_density_diffrn    1.7400
_exptl_crystal_F_000             315.9491
_exptl_crystal_size_max          90
_exptl_crystal_size_mid          80
_exptl_crystal_size_min          50
_refine_diff_density_max         0.8964
_refine_diff_density_min         -0.8821
_refine_diff_density_rms         0.2161
_refine_ls_d_res_high            0.5818
_refine_ls_d_res_low             10.1494
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     128
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9956
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0154
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4678
_reflns_number_total             6040
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            yv5010sup1.cif
_cod_data_source_block           I
_cod_database_code               2312151
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2a,H2b,H2c} of N2, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1a,H1b,H1c} of N1
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1d,H1e)
2.c Idealised Me refined as rotating group:
 N2(H2a,H2b,H2c), N1(H1a,H1b,H1c), C3(H3a,H3b,H3c)
;
_shelx_refln_list_code           4
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2312151