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_7717678
_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            'Cu3.99 Se9 Sr3 Zr2'
_chemical_formula_weight         1409.15
_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                109.18(3)
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                96.56(3)
_cell_formula_units_Z            2
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_cell_length_b                   10.685(2)
_cell_length_c                   12.302(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.2
_cell_volume                     814.6(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
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_diffrn_reflns_theta_min         2.200
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    36.133
_exptl_absorpt_correction_T_max  0.433003
_exptl_absorpt_correction_T_min  0.172047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
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_exptl_crystal_description       irregular
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.081
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_refine_diff_density_max         6.211
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_refine_ls_extinction_coef       0.00083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0534
_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^)+27.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3560
_reflns_number_total             4866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02928c2.cif
_cod_data_source_block           Sr3Zr2Cu4Se9
_cod_depositor_comments
'Adding full bibliography for 7717677--7717678.cif.'
_cod_original_cell_volume        814.6(3)
_cod_database_code               7717678
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS-2016/2
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_shelx_hkl_checksum              15934