Crystal structure and anisotropic magnetic properties of CaCo4(TeO3)4Cl2
Stolze, Karoline; Kong, Tai; von Rohr, Fabian O.; Cava, Robert J.; Journal of Solid State Chemistry 263 (2018) 141–147; doi:10.1016/j.jssc.2018.04.013

data_1561058
_publ_section_title
;
 Crystal structure and anisotropic magnetic properties of CaCo4(TeO3)4Cl2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              141
_journal_page_last               147
_journal_paper_doi               10.1016/j.jssc.2018.04.013
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         'Ca Co4 Te4 O12 Cl2'
_chemical_formula_sum            'Ca Cl2 Co4 O12 Te4'
_chemical_formula_weight         1049.10
_chemical_name_systematic        'Calcium cobalt tellurite chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 125.091(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8694(5)
_cell_length_b                   5.3228(1)
_cell_length_c                   16.9647(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      38.82
_cell_measurement_theta_min      2.51
_cell_volume                     1468.09(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'JANA2006, Petricek, Dusek, Palatinus (2013)'
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32424
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         4.103
_exptl_absorpt_coefficient_mu    13.001
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014/5)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.747
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+3.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3028
_reflns_number_total             3557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-141.cif
_cod_data_source_block           CaCo4(TeO3)4Cl2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561058