Ferrocenyl helquats: unusual chiral organometallic nonlinear optical chromophores.
Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Sánchez, Sergio; Jirásek, Michael; Joshi, Vishwas D.; Vávra, Jan; Khobragade, Dushant; Pospíšil, Lubomír; Ramešová, Šárka; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.; Teplý, Filip; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1052–1064; doi:10.1039/c6dt04347j

data_7041517
_publ_section_title
;
 Ferrocenyl helquats: unusual chiral organometallic nonlinear optical
 chromophores.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1052
_journal_page_last               1064
_journal_paper_doi               10.1039/c6dt04347j
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C32 H28 F12 Fe N2 P2'
_chemical_formula_sum            'C32 H28 F12 Fe N2 P2'
_chemical_formula_weight         786.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                70.5680(10)
_cell_angle_beta                 75.9780(10)
_cell_angle_gamma                79.8150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4717(4)
_cell_length_b                   11.7174(4)
_cell_length_c                   13.2142(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4823
_cell_measurement_theta_min      2.4073
_cell_volume                     1616.13(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2010.11.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'metallic dark blue-violet'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.804
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0341P)^2^+1.6022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6107
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04347j3.cif
_cod_data_source_block           dkft7_teply_uochb
_cod_depositor_comments          'Adding full bibliography for 7041517.cif.'
_cod_database_code               7041517
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              88340