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_7009428
_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_compound_source        'see text'
_chemical_formula_moiety         'C40 H28 Fe N8, 2(N O3), 3(H2 O), C2 H3 N'
_chemical_formula_sum            'C42 H37 Fe N11 O9'
_chemical_formula_weight         895.676
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.259(8)
_cell_angle_beta                 98.240(5)
_cell_angle_gamma                101.269(9)
_cell_formula_units_Z            2
_cell_length_a                   12.4568(15)
_cell_length_b                   15.476(2)
_cell_length_c                   10.9876(13)
_cell_measurement_temperature    150
_cell_volume                     2035.3(4)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10792
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.44
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                5955
_reflns_number_total             6372
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b000940g.txt
_cod_data_source_block           sm24
_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:

'_refine_ls_weighting_scheme' value 'calc w=1/[^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009428