Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide ligand
Varmužová, Věra; Horký, Filip; Štěpnička, Petr; New Journal of Chemistry 45 (2021) 3319–3327; doi:10.1039/D1NJ00080B

data_7060360
_publ_section_title
;
 Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide
 ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3319
_journal_page_last               3327
_journal_paper_doi               10.1039/D1NJ00080B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C32 H33 Fe N2 O2 P Pd S'
_chemical_formula_sum            'C32 H33 Fe N2 O2 P Pd S'
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_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
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_refine_ls_extinction_coef       0.00438(19)
_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   1.043
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     365
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+2.8965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5955
_reflns_number_total             6491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00080b2.cif
_cod_data_source_block           vv20
_cod_depositor_comments
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The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7060358--7060363.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060360
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              17755