Pentacarbonyl[tris(2-methoxyphenyl)phosphine-<i>P</i>]chromium and its Molybdenum Analogue
bin Shawkataly, O.; Saminathan, T.; Muniswaran, K.; Fun, H.-K.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 1352–1355; doi:10.1107/S0108270196001527

data_2005034
_publ_section_title
;
 Pentacarbonyl[tris(2-methoxyphenyl)phosphine-<i>P</i>]chromium and its
 Molybdenum Analogue
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1352
_journal_page_last               1355
_journal_paper_doi               10.1107/S0108270196001527
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo (C21 H21 O3 P1) (C1 O1)5]'
_chemical_formula_sum            'C26 H21 Mo O8 P'
_chemical_formula_weight         588.34
_chemical_name_systematic
;
Pentacarbonyl tris(2-methoxyphenyl)phosphine Molybdenum(0).
;
_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
_cell_angle_beta                 92.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.889(2)
_cell_length_b                   16.395(2)
_cell_length_c                   14.808(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     2640.9(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93; geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7456
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.899
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0389P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_obs         0.0781
_reflns_number_observed          4100
_reflns_number_total             6039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1238.cif
_cod_data_source_block           comp2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005034