A Periodic Walk: A Series of First-Row Transition Metal Complexes with the Pentadentate Ligand PY5
Robertus J. M. Klein Gebbink; Robert T. Jonas; Christian R. Goldsmith; T. Daniel P. Stack; Inorganic Chemistry 41 (2002) 4633–4641; doi:10.1021/ic025617r

data_4318475
_publ_section_title
;
 A Periodic Walk: A Series of First-Row Transition Metal Complexes with
 the Pentadentate Ligand PY5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4633
_journal_page_last               4641
_journal_paper_doi               10.1021/ic025617r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C31 H33 Cl2 Fe N5 O4'
_chemical_formula_weight         666.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 101
_cell_angle_gamma                90
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_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.88
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;

SIR92 (Altomare, et. al. 1993)

;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_12      0.01801
_diffrn_orient_matrix_UB_13      -0.00549
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_diffrn_orient_matrix_UB_23      0.04333
_diffrn_orient_matrix_UB_31      0.03016
_diffrn_orient_matrix_UB_32      -0.04623
_diffrn_orient_matrix_UB_33      0.04350
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_av_R_equivalents  0.03474
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5651
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        -4.81
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.729
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_exptl_absorpt_correction_type
;

\y scans (North,Phillips & Matthews, 1968)

;
_exptl_crystal_colour            NONE
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_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_shift/su_max          0.2000
_refine_ls_shift/su_mean         0.0233
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                5271
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_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            ic025617r_6.cif
_cod_data_source_block           '_RTJII184A________________'
_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 
;
_cod_original_cell_volume        2987.72021(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H33 Cl2 Fe N5 O4 '
_cod_database_code               4318475