Two mononuclear iron(ii) complexes of 4-phenylpyrazole-5-carbaldehyde derived ligands are stabilised in different spin states
Olguín, Juan; Jameson, Guy N. L.; Brooker, Sally; RSC Advances 1 (2011) 52–; doi:10.1039/c1ra00190f

data_7238407
_publ_section_title
;
 Two mononuclear iron(ii) complexes of 4-phenylpyrazole-5-carbaldehyde
 derived ligands are stabilised in different spin states
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              52
_journal_paper_doi               10.1039/c1ra00190f
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C42 H39 B2 F8 Fe N12 O1.5'
_chemical_formula_weight         965.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.974(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.047(10)
_cell_length_b                   23.329(10)
_cell_length_c                   17.388(7)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      16.9295
_cell_measurement_theta_min      2.4915
_cell_volume                     9298(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25950
_diffrn_reflns_theta_full        23.81
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.616
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7138
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3960
_reflns_number_gt                2581
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00190f.txt
_cod_data_source_block           jo619c2c
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C42 H39 B2 F8 Fe N12 O1.50'
_cod_database_code               7238407