[Bis(diphenylphosphino)amine-<i>P</i>,<i>P</i>']bromotricarbonylrhenium(I), [ReBr(CO)~3~{NH(PPh~2~)~2~}]
Graziani, R.; Casellato, U.; Acta Crystallographica Section C 52 (1996) 850–852; doi:10.1107/S0108270195012844

data_2004792
_publ_section_title
;
 [Bis(diphenylphosphino)amine-<i>P</i>,<i>P</i>']bromotricarbonylrhenium(I),
 [ReBr(CO)~3~{NH(PPh~2~)~2~}]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1107/S0108270195012844
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Re Br (C O)3 (C24 H21 N P2)]'
_chemical_formula_sum            'C27 H21 Br N O3 P2 Re'
_chemical_formula_weight         735.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 112.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.388(4)
_cell_length_b                   19.834(6)
_cell_length_c                   13.009(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     2720.9(17)
_computing_cell_refinement       'Philips software'
_computing_data_collection       'Philips software'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Philips PW1100 four-circle (FEBO system)'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5070
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.0
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.2
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.69
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3223
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3223
_reflns_number_total             4690
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1196.cif
_cod_data_source_block           na1196a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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 
;
_cod_original_cell_volume        2721(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004792