MA2CoBr4: lead-free cobalt-based perovskite for electrochemical conversion of water to oxygen
Babu, Ramavath; Vardhaman, Anil Kumar; Dhavale, Vishal M.; Giribabu, Lingamallu; Singh, Surya Prakash; Chemical Communications  (2019) –; doi:10.1039/C9CC00878K

data_7123530
_publ_section_title
;
 MA2CoBr4: lead-free cobalt-based perovskite for electrochemical
 conversion of water to oxygen
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00878K
_journal_year                    2019
_chemical_formula_moiety         'Br4 Co 2-, 2(C H6 N +)'
_chemical_formula_sum            'C2 H12 Br4 Co N2'
_chemical_formula_weight         442.71
_chemical_name_systematic        MA2CoBr4
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-11 deposited with the CCDC.    2019-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.419(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.946(4)
_cell_length_b                   13.016(6)
_cell_length_c                   11.246(4)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.40
_cell_volume                     1155.8(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.402
_exptl_absorpt_coefficient_mu    15.255
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Anti-solvent
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.0108(7)
_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'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+18.0754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2680
_reflns_number_total             2872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00878k2.cif
_cod_data_source_block           KA161_0M
_cod_database_code               7123530
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.170
_shelx_res_checksum              14558