Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands: donors, halides and semi-rigidity effects on the geometry and catalytic activity.
Ji, Wei; Qu, Jian; Jing, Su; Zhu, Dunru; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1016–1024; doi:10.1039/c5dt03993b

data_7037437
_publ_section_title
;
 Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands:
 donors, halides and semi-rigidity effects on the geometry and catalytic
 activity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1024
_journal_paper_doi               10.1039/c5dt03993b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H29 Cu2 Fe2 I2 N Se2'
_chemical_formula_weight         1054.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.744(3)
_cell_angle_beta                 90.70(3)
_cell_angle_gamma                91.65(3)
_cell_formula_units_Z            2
_cell_length_a                   10.433(2)
_cell_length_b                   10.947(2)
_cell_length_c                   14.418(3)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.43
_cell_volume                     1591.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.1068
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_diffrn_reflns_number            5448
_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.200
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_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^)+(0.1353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3952
_reflns_number_total             5448
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            c5dt03993b2.cif
_cod_data_source_block           twin4
_cod_depositor_comments
'Adding full bibliography for 7037430--7037437.cif.'
_cod_original_cell_volume        1591.5(6)
_cod_database_code               7037437
_audit_block_doi                 10.5517/cc1jlwmm
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.444
_shelx_res_checksum              31887