[ReO(N2O2)X] Complexes: "4 + 1"?
Liang Xu; Mark P. Lowe; Steven J. Rettig; Chris Orvig; Inorganic Chemistry 40 (2001) 4623–4626; doi:10.1021/ic001416g

data_4320160
_publ_section_title
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 [ReO(N2O2)X] Complexes: "4 + 1"?
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4623
_journal_page_last               4626
_journal_paper_doi               10.1021/ic001416g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C18 H24 Br0.29 Cl0.71 N2 O5 P2 Re '
_chemical_formula_sum            'C18 H24 Br0.29 Cl0.71 N2 O5 P2 Re'
_chemical_formula_weight         644.90
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_audit_creation_date             2000-12-08
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8979(12)
_cell_length_b                   12.8979
_cell_length_c                   13.456(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.0
_cell_volume                     2238.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04902
_diffrn_orient_matrix_UB_12      -0.04107
_diffrn_orient_matrix_UB_13      -0.04201
_diffrn_orient_matrix_UB_21      0.04219
_diffrn_orient_matrix_UB_22      -0.01673
_diffrn_orient_matrix_UB_23      0.06026
_diffrn_orient_matrix_UB_31      -0.04276
_diffrn_orient_matrix_UB_32      -0.06360
_diffrn_orient_matrix_UB_33      0.01128
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04270
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4517
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.38
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.209
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252.88
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.92
_refine_ls_extinction_coef       0.000000378(10)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0060
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0316
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                2489
_reflns_number_total             4207
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic001416g.cif
_cod_data_source_block           co194/LX31
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2238.4(5)
_cod_original_sg_symbol_H-M      'P 41 '
_cod_original_formula_sum        'C18 H24 Br0.29 Cl0.71 N2 O5 P2 Re '
_cod_database_code               4320160