Crystal structure of tricarbonylbis[1,2-(diphenylphosphino)benzene]manganese(I) bromide, Mn(CO)3(C30H24P2)Br
Hiroaki Horikawa; Ernst Horn; Akio Urushiyama; Keiko Miyamoto; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 687–; doi:

data_8102850
_publ_section_title
;
 Crystal structure of
 tricarbonylbis[1,2-(diphenylphosphino)benzene]manganese(I) bromide,
 Mn(CO)3(C30H24P2)Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              687
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C33 H24 Br Mn O3 P2 '
_chemical_formula_sum            'C33 H24 Br Mn O3 P2'
_chemical_formula_weight         665.34
_chemical_name_systematic
; 
fac-[(tricarbonyl){bis-(diphenylphosphino)1,2-benzene}manganese(I)
bromide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           TeXsan
_cell_angle_alpha                90
_cell_angle_beta                 117.087(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.156(1)
_cell_length_b                   11.2568(8)
_cell_length_c                   17.487(1)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.23
_cell_volume                     3006.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS [2]'
_computing_molecular_graphics    'ORTEP-II (teXan) [9]'
_computing_publication_material  'teXsan [10]'
_computing_structure_refinement  ' DIRDIF-94 (teXan) [1]'
_computing_structure_solution    'SIR92  (teXan) [11]'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.9111
_diffrn_measured_fraction_theta_max 0.9111
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18736
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker/Siemans 1995).'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.151
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4659
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                4659
_reflns_number_total             6961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3186.cff
_cod_data_source_block           r71015f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3006.8(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33 H24 Br Mn O3 P2 '
_cod_database_code               8102850