Effect of the end-groups upon delocalisation in polymethines: the first crystallographically characterised bond-alternated cyanine
Barlow, Stephen; Henling, Lawrence M.; Day, Michael W.; Marder, Seth R.; Marder, Seth R.; Chemical Communications  (1999) 1567–; doi:10.1039/a903868j

data_7115209
_publ_section_title
;
 Effect of the end-groups upon delocalisation in polymethines: the first
 crystallographically characterised bond-alternated cyanine
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1567
_journal_paper_doi               10.1039/a903868j
_journal_year                    1999
_chemical_formula_sum            'C23 H21 F6 Fe2 P'
_chemical_formula_weight         554.07
_chemical_name_systematic
;
 1,3-Bis(ferrocenyl)allylium hexafluorophosphate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'All heavy atoms in intial solution'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.420(3)
_cell_length_b                   12.267(2)
_cell_length_c                   24.062(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    83
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      15.3
_cell_volume                     4256.3(14)
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD-4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        'Within counting statistics, zero '
_diffrn_standards_interval_time  75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.656
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.656
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2701
_reflns_number_total             3752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903868j.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7115209