Substitutional disorder in the substituted nixantphos ligand C~39~H~32~Br~0.27~Cl~0.73~NOP~2~
Marimuthu, Thashree; Bala, Muhammad D.; Friedrich, Holger B.; Acta Crystallographica Section E 64 (2008) o772–; doi:10.1107/S1600536808007848

data_2218221
_publ_section_title
;
 Substitutional disorder in the substituted nixantphos ligand
 C~39~H~32~Br~0.27~Cl~0.73~NOP~2~
;
_journal_coeditor_code           PV2073
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o772
_journal_paper_doi               10.1107/S1600536808007848
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C39 H32 Br0.27 Cl0.73 N O P2'
_chemical_formula_sum            'C39 H32 Br0.27 Cl0.73 N O P2'
_chemical_formula_weight         639.83
_chemical_melting_point          493(2)
_chemical_name_systematic
;
10-(3-bromo/chloropropyl)-4,6-bis(diphenylphosphino)-10<i>H</i>-phenoxazine
;
_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           'manual editing of form.cif (version 2.0)'
_cell_angle_alpha                69.5440(10)
_cell_angle_beta                 83.283(2)
_cell_angle_gamma                81.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0539(3)
_cell_length_b                   11.4469(3)
_cell_length_c                   14.5299(3)
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.45
_cell_volume                     1545.52(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24195
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(XPREP; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             665.6
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7458
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                5180
_reflns_number_total             7458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               2218221
_cod_database_fobs_code          2218221