Ba3Zr2Cu4S9: the first quaternary phase of the Ba–Zr–Cu–S system
Barman, Sayani; Jana, Subhendu; Panigrahi, Gopabandhu; Yadav, Sweta; Niranjan, Manish K.; Prakash, Jai; New Journal of Chemistry 46 (2022) 15976–15986; doi:10.1039/D2NJ02972C

data_7061678
_publ_section_title
;
 Ba3Zr2Cu4S9: the first quaternary phase of the Ba--Zr--Cu--S system
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15976
_journal_page_last               15986
_journal_paper_doi               10.1039/D2NJ02972C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C7 H10 N 1+, C8 H6 N O3 1-'
_chemical_formula_sum            'C15 H16 N2 O3'
_chemical_formula_weight         272.30
_chemical_name_systematic
;
Benzylammonium p-carbamoylbenzoate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc78vz9
_audit_update_record
;
2003-08-07 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                89.654(8)
_cell_angle_beta                 86.046(12)
_cell_angle_gamma                84.783(8)
_cell_formula_units_Z            2
_cell_length_a                   6.2372(8)
_cell_length_b                   10.2168(5)
_cell_length_c                   10.4548(15)
_cell_measurement_temperature    122(1)
_cell_volume                     661.88(13)
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26106
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.2195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2676
_reflns_number_total             3023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj02972c2.cif
_cod_data_source_block           kcd26
_cod_depositor_comments          'Adding full bibliography for 7061678.cif.'
_cod_original_cell_volume        661.88(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7061678