Synthesis and properties of 1,2,3-diazapnictol-5-yl substituted ferrocenes
Kozáček, Pavel; Dostál, Libor; Hejda, Martin; Mikysek, Tomáš; R°užička, Aleš; Erben, Milan; New Journal of Chemistry 45 (2021) 18171–18182; doi:10.1039/D1NJ02666F

data_7060923
_publ_section_title
;
 Synthesis and properties of 1,2,3-diazapnictol-5-yl substituted
 ferrocenes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18171
_journal_page_last               18182
_journal_paper_doi               10.1039/D1NJ02666F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C18 H16 Fe N4 O2 P2'
_chemical_formula_weight         438.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      1
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_computing_structure_solution    'XT, VERSION 2014/5'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.835
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.9871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1621
_reflns_number_total             2118
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7060916--7060926.cif.'
_cod_database_code               7060923
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.718
;
_shelx_res_checksum              33457