Solvent effect in a “solvent free” reaction
Braga, Dario; Giaffreda, Stefano Luca; Grepioni, Fabrizia; Chierotti, Michele R.; Gobetto, Roberto; Palladino, Giuseppe; Polito, Marco; CrystEngComm 9 (2007) 879–; doi:10.1039/b711983f

data_7203099
_publ_section_title
;
 Solvent effect in a &#x201C;solvent free&#x201D; reaction
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              879
_journal_paper_doi               10.1039/b711983f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C34 H40 Fe N2 O8'
_chemical_formula_weight         660.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.5310(10)
_cell_angle_beta                 86.4200(10)
_cell_angle_gamma                75.9380(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6982(4)
_cell_length_b                   10.6620(6)
_cell_length_c                   19.4343(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1543.67(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17259
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.851335
_exptl_absorpt_correction_type
'SADABS - Bruker Nonius area detector scaling and absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.3663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                5095
_reflns_number_total             6811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711983f.txt
_cod_data_source_block           '[Fe(C5H4-C6H5NH)2][OOC-(CH2)5-COOH]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203099