A Study of Structural and Bonding Variations in the Homologous Series [Mo2(CN)6(dppm)2]n- (n= 2, 1, 0)
Jitendra K. Bera; Paul S. Szalay; Kim R. Dunbar; Inorganic Chemistry 41 (2002) 3429–3436; doi:10.1021/ic020157n

data_4318175
_publ_section_title
;
 A Study of Structural and Bonding Variations in the Homologous Series
 [Mo2(CN)6(dppm)2]n- (n= 2, 1, 0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3429
_journal_page_last               3436
_journal_paper_doi               10.1021/ic020157n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H45 Mo N5 P2'
_chemical_formula_weight         729.67
_chemical_name_systematic
;
bis(tetraethylammonium) di(bis(diphenylphosphino)methane)hexacyanodimolybdate
.2 acetonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.948(3)
_cell_length_b                   13.203(3)
_cell_length_c                   17.581(4)
_cell_measurement_reflns_used    23245
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.58
_cell_volume                     3640.5(14)
_computing_cell_refinement       'SAINT v4.05 (Siemens, 1996)'
_computing_data_collection       'SMART V4.05 (Siemens, 1996)'
_computing_data_reduction        'XPREP SHELXTL v5 (Siemens, 1994)'
_computing_molecular_graphics    'XP SHELXTL v5 (Siemens, 1994)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '5.7 pixels mm-1'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'Siemens Smart 1K CCD Area Detector Diffractometer'
_diffrn_measurement_method       'Omega Scans'
_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  0.1478
_diffrn_reflns_av_sigmaI/netI    0.3438
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23245
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.0002
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.831
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                3188
_reflns_number_total             8709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020157n_1.cif
_cod_data_source_block           Mo(II,II)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3640.5(13)
_cod_database_code               4318175