Sterically-constrained tripodal phosphorus-bridged tris-pyridyl ligands.
Hanf, Schirin; García-Rodríguez, Raúl; Bond, Andrew D.; Hey-Hawkins, Evamarie; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 276–283; doi:10.1039/c5dt04155d

data_7037286
_publ_section_title
;
 Sterically-constrained tripodal phosphorus-bridged tris-pyridyl ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              276
_journal_page_last               283
_journal_paper_doi               10.1039/c5dt04155d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C19 H18 Cl F3 Fe N3 O3 P S, C4 H8 O'
_chemical_formula_sum            'C23 H26 Cl F3 Fe N3 O4 P S'
_chemical_formula_weight         619.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0326(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7879(4)
_cell_length_b                   8.6473(2)
_cell_length_c                   22.5638(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      3.22
_cell_volume                     2679.87(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    7.225
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.8986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4204
_reflns_number_total             4745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04155d2.cif
_cod_data_source_block           6_THF
_cod_depositor_comments
'Adding full bibliography for 7037282--7037287.cif.'
_cod_database_code               7037286
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.562
_shelx_res_checksum              28477