Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound
Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan; IUCrJ 6 (2019) 105–115; doi:10.1107/S2052252518015026

data_1550372
_publ_section_title
;
 Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound
;
_journal_coeditor_code           LT5013
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              105
_journal_page_last               115
_journal_paper_doi               10.1107/S2052252518015026
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C4 H9 Co N O6'
_chemical_formula_weight         226
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_space_group_ssg_name            Pnma(00\g)0s0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2702(3)
_cell_length_b                   11.6766(4)
_cell_length_c                   8.1631(6)
_cell_measurement_reflns_used    1077
_cell_measurement_temperature    90
_cell_measurement_theta_max      61.37
_cell_measurement_theta_min      4.8
_cell_modulation_dimension       1
_cell_volume                     788.29(7)
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.4569
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24351
_diffrn_reflns_theta_full        34.37
_diffrn_reflns_theta_max         61.37
_diffrn_reflns_theta_min         4.8
_diffrn_source                   'neutron source'
_diffrn_source_power             55MW
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_exptl_absorpt_coefficient_mu    0.2417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;absorption corretion done through d19face, 
d19abs and d19abscan programs from ILL
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.9047
_exptl_crystal_description       prism
_exptl_crystal_F_000             158.404
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          4
_exptl_crystal_size_min          4
_exptl_crystal_size_rad          4
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    7.08
_refine_ls_goodness_of_fit_ref   5.06
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2408
_reflns_number_total             4617
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lt5013.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 1550370--1550373.cif.'
_cod_original_formula_sum        'C4 H9 Co1 N1 O6'
_cod_database_code               1550372