Sr<sub>3</sub>Zr<sub>2</sub>Cu<sub>4</sub><i>Q</i><sub>9</sub> (<i>Q</i> = S and Se): two novel layered quaternary mixed transition metal chalcogenides.
Barman, Sayani; Yadav, Sweta; Ray, Akshay K.; Swati, ?; Deepa, M.; Niranjan, Manish K.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1871–1883; doi:10.1039/d4dt02928c

data_7717677
_publ_section_title
;
 Sr<sub>3</sub>Zr<sub>2</sub>Cu<sub>4</sub><i>Q</i><sub>9</sub> (<i>Q</i>
 = S and Se): two novel layered quaternary mixed transition metal
 chalcogenides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1871
_journal_page_last               1883
_journal_paper_doi               10.1039/d4dt02928c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Cu4 S9 Sr3 Zr2'
_chemical_formula_weight         988.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-10-14 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                109.49(3)
_cell_angle_beta                 104.54(3)
_cell_angle_gamma                96.73(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6907(13)
_cell_length_b                   10.312(2)
_cell_length_c                   11.929(2)
_cell_measurement_reflns_used    4507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      1.9
_cell_volume                     732.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_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_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4507
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.608
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.124
_exptl_absorpt_correction_T_max  0.433005
_exptl_absorpt_correction_T_min  0.201114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.479
_exptl_crystal_description       irregular
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.057
_refine_diff_density_max         7.205
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+6.3137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02928c2.cif
_cod_data_source_block           Sr3Zr2Cu4S9
_cod_depositor_comments
'Adding full bibliography for 7717677--7717678.cif.'
_cod_database_code               7717677
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS-2016/2
_shelx_res_checksum              2226
_shelx_hkl_checksum              24886