Structure of [Fe(C~16~H~14~ClNO~4~)(CO)~3~]
Wang, J.-C.; Sun, C.-H.; Yang, G.-Z.; Fronczek, F. R.; Watkins, S. F.; Acta Crystallographica Section C 49 (1993) 381–383; doi:10.1107/S0108270192009934

data_2002005
_publ_section_title
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 Structure of [Fe(C~16~H~14~ClNO~4~)(CO)~3~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              381
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270192009934
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H14 Cl Fe N O7'
_chemical_formula_weight         459.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.58(2)
_cell_angle_beta                 101.690(10)
_cell_angle_gamma                91.62(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9590(10)
_cell_length_b                   11.488(4)
_cell_length_c                   11.559(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1033.9(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4730
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  '166.67 (10000s)'
_diffrn_standards_number
;
3 (300, 030, 005)
;
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.260
_refine_ls_goodness_of_fit_obs   2.649
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2872
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/[\s^2^(I)+(0.002F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2872
_reflns_number_total             4730
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            na1009.cif
_cod_data_source_block           na1009_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~/[\s^2^(I)+(0.002F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~/[\s^2^(I)+(0.002F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1033.3(4)
_cod_original_formula_sum        'C19 H14 Cl1 Fe1 N1 O7'
_cod_database_code               2002005