Aspects of the coordination chemistry of rac-trans-1,2-diphosphinocyclohexane and the preparation of reinforced 9aneP3 and 9anePN2 macrocycles.
Edwards, Peter G.; Kariuki, Benson M.; Newman, Paul D.; Tallis, Huw A.; Williams, Craig; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15532–15545; doi:10.1039/c4dt02239d

data_7032173
_publ_section_title
;
 Aspects of the coordination chemistry of
 rac-trans-1,2-diphosphinocyclohexane and the preparation of reinforced
 9aneP3 and 9anePN2 macrocycles.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15532
_journal_page_last               15545
_journal_paper_doi               10.1039/c4dt02239d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C29 H31 F9 Fe P4'
_chemical_formula_weight         730.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -39
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.400
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_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0233P)^2^+10.4241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1140
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_reflns_number_gt                5784
_reflns_number_total             6923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02239d1.cif
_cod_data_source_block           shelx_cmpd10
_cod_depositor_comments
'Adding full bibliography for 7032169--7032173.cif.'
_cod_database_code               7032173
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-4
_shelx_res_checksum              7695