Tetrachlorobis(<i>N</i>^1^-phenylacetamidino-κ<i>N</i>^2^)rhenium(IV) at 11K by X-ray diffraction and at 20K by neutron diffraction
Figgis, Brian N.; Sobolev, Alexandre N.; Schultz, Arthur J.; Reynolds, Philip A.; Acta Crystallographica Section C 57 (2001) 1151–1153; doi:10.1107/S0108270101011659

data_2012253
_publ_section_title
;
 Tetrachlorobis(<i>N</i>^1^-phenylacetamidino-\k<i>N</i>^2^)rhenium(IV)
 at 11K by X-ray diffraction and at 20K by neutron diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1151
_journal_page_last               1153
_journal_paper_doi               10.1107/S0108270101011659
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl4 (C8 H10 N2)2]'
_chemical_formula_moiety         'C16 H20 Cl4 N4 Re'
_chemical_formula_sum            'C16 H20 Cl4 N4 Re'
_chemical_formula_weight         596.36
_chemical_name_common            bis(N-phenylacetamidino)ReCl~4~
_chemical_name_systematic
;
Tetrachlorobis(N^1^-phenylacetamidino-N^2^)rhenium(IV)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.604(4)
_cell_length_b                   7.2680(10)
_cell_length_c                   12.436(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    11(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      15.3
_cell_volume                     1952.7(5)
_computing_cell_refinement       'LATCON (local Argonne program)'
_computing_data_collection       'IPNS data acquisition software'
_computing_data_reduction        'ANVRED (local Argonne program)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement
'ANVLS (local version of ORFLS; Busing et al., 1962)'
_diffrn_ambient_temperature      20
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device       'IPNS Single-Crystal Diffractometer'
_diffrn_measurement_method       'time of flight'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'pulsed neutron'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    'not applicable to TOF Laue technique'
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5705
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        'not applicable to TOF Laue technique'
_diffrn_standards_interval_count 'not applicable to TOF Laue technique'
_diffrn_standards_interval_time  'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '1.28 + 1.05(\l) cm^-1^'
_exptl_absorpt_correction_T_max  .704
_exptl_absorpt_correction_T_min  .350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED program'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          2.0
_refine_diff_density_max         .38
_refine_diff_density_min         -.28
_refine_ls_extinction_coef       '0.0-1.4(2) \\times 10^-5^'
_refine_ls_extinction_method     'secondary, Type I'
_refine_ls_goodness_of_fit_all   1.580
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4488
_refine_ls_R_factor_all          .115
_refine_ls_R_factor_obs          .072
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = [2Fo/\s(Fo^2^)]^2^'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .059
_reflns_number_gt                4488
_reflns_number_total             5705
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gd1153.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_sg_symbol_H-M      Pccn
_cod_database_code               2012253
_cod_database_fobs_code          2012253