Complexes of phosphineâ€“phenolate ligands with the [Reî€O]3+ and [Re(HNNC5H4N)(NNC5H4N)]2+ cores
Kovacs, Michael S.; Hein, Peter; Sattarzadeh, Sherwin; Patrick, Brian O.; Emge, Thomas J.; Orvig, Chris; Journal of the Chemical Society, Dalton Transactions  (2001) 3015–; doi:10.1039/b104274m

data_7702641
_publ_section_title
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 Complexes of phosphine\^a&#x20AC;&#x201C;phenolate ligands with the
 [Re\^i&#x20AC;&#x0081;O]3+ and [Re(HNNC5H4N)(NNC5H4N)]2+ cores
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_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3015
_journal_paper_doi               10.1039/b104274m
_journal_year                    2001
_chemical_formula_moiety         '[(Hhypy)(hypy)(PO)(HPO)]Cl'
_chemical_formula_sum            'C46 H38 Cl N6 O2 P2 Re'
_chemical_formula_weight         990.41
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.996(2)
_cell_angle_beta                 77.802(2)
_cell_angle_gamma                78.955(2)
_cell_formula_units_Z            4
_cell_length_a                   14.9440(8)
_cell_length_b                   16.1173(7)
_cell_length_c                   19.0034(14)
_cell_measurement_reflns_used    22660
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     4367.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37678
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.371
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         16741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.259
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+9.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                13312
_reflns_number_total             16741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104274m.txt
_cod_data_source_block           '[(Hhypy)(hypy)(PO)(HPO)]Cl'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+9.6197P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+9.6197P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702641