Template Synthesis and Reactions of Tricarbonylmolybdenum Phosphadithiamacrocycle Complexes
Philip J. Blower; John C. Jeffery; John R. Miller; Spencer N. Salek; Dirk Schmaljohann; Raymond J. Smith; Michael J. Went; Inorganic Chemistry 36 (1997) 1578–1582; doi:10.1021/ic961143i

data_4323378
_publ_contact_author
;
    Dr. J.R. Miller
    Dept. of Biological and Chemical Sciences
    Central Campus
    University of Essex
    Wivenhoe Park
    Colchester  CO4 3SQ
    UK
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_publ_contact_author_email       john@essex.ac.uk
_publ_contact_author_phone       '01206 87 2117'
_publ_section_title
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 Template Synthesis and Reactions of Tricarbonylmolybdenum
 Phosphadithiamacrocycle Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1578
_journal_page_last               1582
_journal_paper_doi               10.1021/ic961143i
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C14 H17 Br2 Mo O2 P S2'
_chemical_formula_weight         568.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.039(3)
_cell_length_b                   8.686(2)
_cell_length_c                   12.466(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1814.0(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9278
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.449
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.238
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_obs          0.0577
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_obs         0.1398
_reflns_number_observed          2251
_reflns_number_total             3188
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961143i_3.cif
_cod_data_source_block           compound7
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1814.1(7)
_cod_database_code               4323378