trans-[Fe(cyclam)(C2R)2]+: A New Family of Iron(III) Bis-Alkynyl Compounds
Cao, Zhi; Forrest, William P.; Gao, Yang; Fanwick, Phillip E.; Ren, Tong; Organometallics 31 (2012) 6199–; doi:10.1021/om300515r

data_4079136
_publ_section_title
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 trans-[Fe(cyclam)(C2R)2]+: A New Family of Iron(III) Bis-Alkynyl
 Compounds
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_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6199
_journal_paper_doi               10.1021/om300515r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H42 Fe1 N4 Si2,C1 F3 O3 S1'
_chemical_formula_sum            'C25 H42 F3 Fe N4 O3 S Si2'
_chemical_formula_weight         647.72
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0900(11)
_cell_length_b                   11.6199(11)
_cell_length_c                   24.842(3)
_cell_measurement_reflns_used    15312
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      1
_cell_volume                     3489.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 Direct methods (SUPERFLIP, Palatinus and Chapuis 2007)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.9880
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
;
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15312
_diffrn_reflns_theta_full        55.0
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  0.8163
_exptl_absorpt_correction_T_min  0.2683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.54
_refine_ls_d_res_high            0.94
_refine_ls_extinction_coef       0.70E-03
_refine_ls_extinction_method     'SHELXL97 (Sheldrick 2008)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.252
_refine_ls_wR_factor_ref         0.292
_reflns_number_gt                1255
_reflns_number_total             2166
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om300515r_si_001.cif
_cod_data_source_block           Z281
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_formula_sum        'C25 H42 F3 Fe1 N4 O3 S1 Si2'
_cod_database_code               4079136