Re(I) Complexes of Substituted dppz: A Computational and Spectroscopic Study.
van der Salm, Holly; Fraser, Michael G.; Horvath, Raphael; Cameron, Scott A.; Barnsley, Jonathan E.; Sun, Xue-Zhong; George, Michael W.; Gordon, Keith C.; Inorganic chemistry 53 (2014) 3126–3140; doi:10.1021/ic403056g

data_4337644
_publ_section_title
;
 Re(I) Complexes of Substituted dppz: A Computational and Spectroscopic
 Study.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3126
_journal_page_last               3140
_journal_paper_doi               10.1021/ic403056g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H8 Br2 Cl N4 O3 Re'
_chemical_formula_weight         745.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.930(5)
_cell_angle_beta                 106.802(5)
_cell_angle_gamma                100.213(5)
_cell_formula_units_Z            4
_cell_length_a                   13.193(5)
_cell_length_b                   14.854(5)
_cell_length_c                   14.913(5)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.51
_cell_volume                     2724.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68026
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    7.518
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.466042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 Squeeze accounts for four highly disordered chloroform solvent molecules.
;
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+7.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                10393
_reflns_number_total             12512
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic403056g_si_001.cif
_cod_data_source_block           mfredppzbr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337644