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_7037431
_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            'C28 H26 Fe2 Se2'
_chemical_formula_weight         632.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.969(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.997(18)
_cell_length_b                   5.781(7)
_cell_length_c                   13.752(15)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.68
_cell_volume                     1210(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7921
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.004
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.4856
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            flake
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0535
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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^)+(0.0728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1660
_reflns_number_total             2128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03993b2.cif
_cod_data_source_block           jwl12-2
_cod_depositor_comments
'Adding full bibliography for 7037430--7037437.cif.'
_cod_database_code               7037431
_audit_block_doi                 10.5517/cc1jlwff
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.486
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_shelx_res_checksum              77267