Development of supramolecular structure through alkylation of pendant pyridyl functionality
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Phillips, David; Raithby, Paul R.; Schofield, Emma; Sparr, Emma; Tocher, Derek A.; Zehnder, Margareta; Zimmermann, Yves; Journal of the Chemical Society, Dalton Transactions  (2000) 2219–; doi:10.1039/b000940g

data_7009429
_publ_section_title
;
 Development of supramolecular structure through alkylation of pendant
 pyridyl functionality
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2219
_journal_paper_doi               10.1039/b000940g
_journal_year                    2000
_chemical_formula_sum            'C58 H48 F24 Fe N10 P4'
_chemical_formula_weight         1520.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.31(3)
_cell_angle_beta                 106.67(3)
_cell_angle_gamma                65.50(3)
_cell_formula_units_Z            2
_cell_length_a                   15.844(9)
_cell_length_b                   16.940(7)
_cell_length_c                   13.393(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      30
_cell_volume                     3133(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega 2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8598
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.1%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'v dark blue'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_obs          0.0827
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+24.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2177
_refine_ls_wR_factor_obs         0.1736
_reflns_number_observed          4717
_reflns_number_total             8165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000940g.txt
_cod_data_source_block           dp9602
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '150K' was changed to '150' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+24.0548P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+24.0548P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3133.4(23)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009429