Butenynyl complexes of iron(II) containing the tripodal tetraphosphine ligand P(CH2CH2PMe2)3
Field, Leslie D.; Messerle, Barbara A.; Smernik, Ronald J.; Hambley, Trevor W.; Turner, Peter; Journal of the Chemical Society, Dalton Transactions  (1999) 2557–; doi:10.1039/a902784j

data_7027440
_publ_section_title
;
 Butenynyl complexes of iron(II) containing the tripodal tetraphosphine
 ligand P(CH2CH2PMe2)3
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2557
_journal_paper_doi               10.1039/a902784j
_journal_year                    1999
_chemical_formula_sum            'C52 H61 B Fe P4'
_chemical_formula_weight         876.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-06-01
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                76.75(4)
_cell_angle_beta                 74.45(4)
_cell_angle_gamma                78.76(4)
_cell_formula_units_Z            2
_cell_length_a                   13.459(4)
_cell_length_b                   13.517(6)
_cell_length_c                   13.843(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
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_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-\q
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_diffrn_orient_matrix_UB_12      0.02590
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_diffrn_radiation_detector       'scintillation counter'
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_diffrn_reflns_limit_l_max       -100
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_diffrn_reflns_theta_min         0.00
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;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0433
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_reflns_number_total             8218
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            902784jsup1.cif
_cod_data_source_block           ldf45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' 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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2337(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C52 H61 B Fe P4 '
_cod_database_code               7027440