<i>fac</i>-Aqua[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']tricarbonylmanganese tetrafluoroborate (monoclinic form)
Becker, Thomas M.; Krause Bauer, Jeanette A.; Acta Crystallographica Section C 55 (1999) IUC9900141–; doi:10.1107/S010827019909856X

data_2009179
_publ_section_title
;<i>fac</i>-Aqua[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']tricarbonylmanganese
 tetrafluoroborate (monoclinic form)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900141
_journal_paper_doi               10.1107/S010827019909856X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn (C26 H24 P2) (C1 O1)3 (H2 O1)] B F4'
_chemical_formula_moiety         'C29 H26 Mn O4 P2 1+,B F4 1-'
_chemical_formula_sum            'C29 H26 B F4 Mn O4 P2'
_chemical_formula_weight         642.19
_chemical_name_systematic
;
 fac-[aqua-tricarbonyl-(1,2-bis(diphenylphosphino)ethane-P,P')manganese]
 tetrafluoroborate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.964(3)
_cell_length_b                   10.021(3)
_cell_length_c                   25.021(6)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     2989.8(14)
_computing_cell_refinement       'P3/P4-PC v4.27'
_computing_data_collection       'P3/P4-PC v4.27 (Siemens, 1989)'
_computing_data_reduction        'XDISK v4.27 (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7173
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        'see text'
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North, et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.85
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.900
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^+4.6008P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.279
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                4803
_reflns_number_total             6860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0117.cif
_cod_data_source_block           1
_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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2989.5(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009179
_cod_database_fobs_code          2009179