<i>cis</i>-Tetracarbonyl[(4-fluorophenyl)diphenylphosphine-<i>P</i>](piperidine-<i>N</i>)molybdenum(0)
McElroy, Liam; Nieuwenhuyzen, Mark; Saunders, Graham C.; Acta Crystallographica Section C 57 (2001) 678–679; doi:10.1107/S0108270101003614

data_2012007
_publ_section_title
<i>cis</i>-Tetracarbonyl[(4-fluorophenyl)diphenylphosphine-<i>P</i>](piperidine-<i>N</i>)molybdenum(0)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              678
_journal_page_last               679
_journal_paper_doi               10.1107/S0108270101003614
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo (C18 H14 F1) (C5 H11 N1) (C1 O1)4]'
_chemical_formula_moiety         'C27 H25 F Mo N O4 P'
_chemical_formula_sum            'C27 H25 F Mo N O4 P'
_chemical_formula_weight         573.39
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.598(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.601(3)
_cell_length_b                   10.981(3)
_cell_length_c                   17.973(4)
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     2619.7(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12823
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .601
_exptl_absorpt_correction_T_max  .899
_exptl_absorpt_correction_T_min  .831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .18
_refine_diff_density_max         .33
_refine_diff_density_min         -.21
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .27(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .0392
_refine_ls_R_factor_gt           .0331
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0675
_reflns_number_gt                4121
_reflns_number_total             4597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1444.cif
_cod_data_source_block           I
_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 

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_cell_volume        2619.9(11)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2012007
_cod_database_fobs_code          2012007