# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UB3
_database_code_depnum_ccdc_archive 'CCDC 1499384'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
tetracarbonyl-bis(triphenylphosphine)-molybdenum
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Mo O4 P2'
_chemical_formula_sum            'C40 H30 Mo O4 P2'
_chemical_formula_weight         732.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4289(7)
_cell_length_b                   38.395(3)
_cell_length_c                   9.9447(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.8760(10)
_cell_angle_gamma                90
_cell_volume                     3426.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6033
_cell_measurement_theta_min      4.432
_cell_measurement_theta_max      51.75

_exptl_crystal_description       yellow-green
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57328
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8215
_reflns_number_gt                6229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+1.9635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8215
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.88080(2) 0.12573(2) 0.73165(2) 0.02023(7) Uani 1 1 d . . . . .
P1 P 0.72423(7) 0.16461(2) 0.84386(7) 0.02044(14) Uani 1 1 d . . . . .
C1 C 1.0290(3) 0.09703(7) 0.6769(3) 0.0331(7) Uani 1 1 d . . . . .
P2 P 0.69117(7) 0.07870(2) 0.60578(7) 0.01994(14) Uani 1 1 d . . . . .
O2 O 1.1205(2) 0.08007(6) 0.6543(3) 0.0559(7) Uani 1 1 d . . . . .
C3 C 0.9472(3) 0.09986(6) 0.9186(3) 0.0269(6) Uani 1 1 d . . . . .
O4 O 0.9945(2) 0.08509(5) 1.0235(2) 0.0425(5) Uani 1 1 d . . . . .
C5 C 0.8331(4) 0.15136(7) 0.5431(4) 0.0391(7) Uani 1 1 d . . . . .
O6 O 0.8170(4) 0.16571(6) 0.4391(3) 0.0724(9) Uani 1 1 d . . . . .
C7 C 1.0432(3) 0.16042(7) 0.8059(3) 0.0308(6) Uani 1 1 d . . . . .
O8 O 1.1396(2) 0.18019(5) 0.8426(3) 0.0471(6) Uani 1 1 d . . . . .
C11 C 0.6065(3) 0.14501(6) 0.9404(3) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.5345(3) 0.11383(7) 0.8911(3) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.5557 0.1019 0.8158 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4323(4) 0.10001(8) 0.9506(4) 0.0469(9) Uani 1 1 d . . . . .
H13 H 0.3821 0.0790 0.9142 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4024(4) 0.11637(8) 1.0620(4) 0.0467(9) Uani 1 1 d . . . . .
H14 H 0.3337 0.1065 1.1037 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4728(4) 0.14711(8) 1.1120(4) 0.0428(8) Uani 1 1 d . . . . .
H15 H 0.4520 0.1586 1.1884 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5742(3) 0.16153(7) 1.0524(3) 0.0349(7) Uani 1 1 d . . . . .
H16 H 0.6222 0.1829 1.0881 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5951(3) 0.19618(6) 0.7295(3) 0.0229(6) Uani 1 1 d . . . . .
C22 C 0.4498(3) 0.20087(7) 0.7329(3) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.4146 0.1880 0.7977 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3562(3) 0.22448(8) 0.6411(4) 0.0426(8) Uani 1 1 d . . . . .
H23 H 0.2571 0.2275 0.6436 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4052(4) 0.24351(8) 0.5469(4) 0.0447(8) Uani 1 1 d . . . . .
H24 H 0.3412 0.2599 0.4861 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5490(4) 0.23851(8) 0.5414(4) 0.0420(8) Uani 1 1 d . . . . .
H25 H 0.5833 0.2512 0.4755 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6423(3) 0.21513(7) 0.6314(3) 0.0320(7) Uani 1 1 d . . . . .
H26 H 0.7405 0.2119 0.6266 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8468(3) 0.19243(6) 0.9819(3) 0.0230(5) Uani 1 1 d . . . . .
C32 C 0.8700(3) 0.22771(6) 0.9610(3) 0.0278(6) Uani 1 1 d . . . . .
H32 H 0.8214 0.2383 0.8725 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9641(3) 0.24732(7) 1.0694(3) 0.0330(7) Uani 1 1 d . . . . .
H33 H 0.9804 0.2712 1.0539 0.040 Uiso 1 1 calc R U . . .
C34 C 1.0337(3) 0.23268(7) 1.1986(3) 0.0365(7) Uani 1 1 d . . . . .
H34 H 1.0959 0.2464 1.2728 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0126(4) 0.19775(8) 1.2199(4) 0.0459(8) Uani 1 1 d . . . . .
H35 H 1.0610 0.1874 1.3089 0.055 Uiso 1 1 calc R U . . .
C36 C 0.9210(3) 0.17780(7) 1.1119(3) 0.0397(7) Uani 1 1 d . . . . .
H36 H 0.9089 0.1537 1.1271 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4972(3) 0.09013(6) 0.5117(3) 0.0231(5) Uani 1 1 d . . . . .
C42 C 0.3955(3) 0.06606(7) 0.4320(3) 0.0282(6) Uani 1 1 d . . . . .
H42 H 0.4266 0.0428 0.4245 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2494(3) 0.07565(7) 0.3636(3) 0.0334(7) Uani 1 1 d . . . . .
H43 H 0.1802 0.0589 0.3109 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2047(3) 0.10966(8) 0.3721(3) 0.0433(8) Uani 1 1 d . . . . .
H44 H 0.1043 0.1163 0.3267 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3065(4) 0.13396(8) 0.4468(4) 0.0552(10) Uani 1 1 d . . . . .
H45 H 0.2768 0.1575 0.4503 0.066 Uiso 1 1 calc R U . . .
C46 C 0.4514(3) 0.12412(7) 0.5164(3) 0.0384(7) Uani 1 1 d . . . . .
H46 H 0.5205 0.1410 0.5682 0.046 Uiso 1 1 calc R U . . .
C51 C 0.6787(3) 0.04138(6) 0.7171(3) 0.0214(5) Uani 1 1 d . . . . .
C52 C 0.8102(3) 0.02408(6) 0.7900(3) 0.0253(6) Uani 1 1 d . . . . .
H52 H 0.9023 0.0318 0.7802 0.030 Uiso 1 1 calc R U . . .
C53 C 0.8085(3) -0.00406(6) 0.8763(3) 0.0306(6) Uani 1 1 d . . . . .
H53 H 0.8984 -0.0160 0.9226 0.037 Uiso 1 1 calc R U . . .
C54 C 0.6761(4) -0.01473(7) 0.8951(3) 0.0374(7) Uani 1 1 d . . . . .
H54 H 0.6751 -0.0340 0.9550 0.045 Uiso 1 1 calc R U . . .
C55 C 0.5456(3) 0.00239(7) 0.8275(3) 0.0358(7) Uani 1 1 d . . . . .
H55 H 0.4551 -0.0048 0.8423 0.043 Uiso 1 1 calc R U . . .
C56 C 0.5453(3) 0.03033(7) 0.7371(3) 0.0279(6) Uani 1 1 d . . . . .
H56 H 0.4545 0.0418 0.6894 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7440(3) 0.05869(6) 0.4594(3) 0.0237(5) Uani 1 1 d . . . . .
C62 C 0.7329(3) 0.07990(7) 0.3422(3) 0.0354(7) Uani 1 1 d . . . . .
H62 H 0.6939 0.1028 0.3393 0.042 Uiso 1 1 calc R U . . .
C63 C 0.7781(4) 0.06797(8) 0.2305(3) 0.0412(8) Uani 1 1 d . . . . .
H63 H 0.7693 0.0826 0.1512 0.049 Uiso 1 1 calc R U . . .
C64 C 0.8359(3) 0.03482(9) 0.2345(3) 0.0412(8) Uani 1 1 d . . . . .
H64 H 0.8697 0.0269 0.1592 0.049 Uiso 1 1 calc R U . . .
C65 C 0.8447(3) 0.01326(8) 0.3471(3) 0.0398(8) Uani 1 1 d . . . . .
H65 H 0.8823 -0.0097 0.3481 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7985(3) 0.02496(7) 0.4600(3) 0.0314(6) Uani 1 1 d . . . . .
H66 H 0.8042 0.0099 0.5373 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 1.983(3) . ?
Mo1 C7 1.993(3) . ?
Mo1 C3 2.030(3) . ?
Mo1 C5 2.041(3) . ?
Mo1 P2 2.5788(7) . ?
Mo1 P1 2.5816(7) . ?
P1 C11 1.837(3) . ?
P1 C31 1.840(3) . ?
P1 C21 1.842(3) . ?
C1 O2 1.156(3) . ?
P2 C41 1.834(3) . ?
P2 C51 1.836(2) . ?
P2 C61 1.845(3) . ?
C3 O4 1.150(3) . ?
C5 O6 1.140(4) . ?
C7 O8 1.154(3) . ?
C11 C12 1.389(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.371(4) . ?
C15 C16 1.386(4) . ?
C21 C22 1.393(3) . ?
C21 C26 1.394(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.375(5) . ?
C24 C25 1.387(4) . ?
C25 C26 1.377(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.398(3) . ?
C32 C33 1.389(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.384(4) . ?
C41 C46 1.380(4) . ?
C41 C42 1.391(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.381(4) . ?
C51 C52 1.397(4) . ?
C51 C56 1.399(3) . ?
C52 C53 1.383(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.375(4) . ?
C55 C56 1.399(4) . ?
C61 C66 1.392(3) . ?
C61 C62 1.399(4) . ?
C62 C63 1.384(4) . ?
C63 C64 1.380(4) . ?
C64 C65 1.374(4) . ?
C65 C66 1.398(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C7 86.96(11) . . ?
C1 Mo1 C3 86.22(11) . . ?
C7 Mo1 C3 90.09(11) . . ?
C1 Mo1 C5 89.49(13) . . ?
C7 Mo1 C5 86.91(12) . . ?
C3 Mo1 C5 174.89(12) . . ?
C1 Mo1 P2 85.40(8) . . ?
C7 Mo1 P2 170.91(8) . . ?
C3 Mo1 P2 94.30(7) . . ?
C5 Mo1 P2 88.12(8) . . ?
C1 Mo1 P1 170.03(9) . . ?
C7 Mo1 P1 85.96(8) . . ?
C3 Mo1 P1 86.78(7) . . ?
C5 Mo1 P1 97.13(9) . . ?
P2 Mo1 P1 102.21(2) . . ?
C11 P1 C31 100.95(12) . . ?
C11 P1 C21 101.62(11) . . ?
C31 P1 C21 102.91(11) . . ?
C11 P1 Mo1 120.42(8) . . ?
C31 P1 Mo1 110.27(8) . . ?
C21 P1 Mo1 118.08(9) . . ?
O2 C1 Mo1 175.5(3) . . ?
C41 P2 C51 104.83(11) . . ?
C41 P2 C61 99.53(12) . . ?
C51 P2 C61 103.51(11) . . ?
C41 P2 Mo1 120.96(8) . . ?
C51 P2 Mo1 114.64(8) . . ?
C61 P2 Mo1 111.08(8) . . ?
O4 C3 Mo1 175.3(2) . . ?
O6 C5 Mo1 175.2(3) . . ?
O8 C7 Mo1 176.3(3) . . ?
C12 C11 C16 118.1(2) . . ?
C12 C11 P1 118.5(2) . . ?
C16 C11 P1 123.10(19) . . ?
C13 C12 C11 120.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C15 C14 C13 119.3(3) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 C11 120.6(3) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 P1 122.6(2) . . ?
C26 C21 P1 118.87(19) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.3(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 121.2(3) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P1 118.83(19) . . ?
C32 C31 P1 122.9(2) . . ?
C33 C32 C31 120.1(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 119.5(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 121.0(3) . . ?
C46 C41 C42 118.7(2) . . ?
C46 C41 P2 118.8(2) . . ?
C42 C41 P2 122.44(19) . . ?
C43 C42 C41 120.7(2) . . ?
C44 C43 C42 119.8(3) . . ?
C45 C44 C43 119.8(3) . . ?
C44 C45 C46 120.1(3) . . ?
C41 C46 C45 120.9(3) . . ?
C52 C51 C56 118.4(2) . . ?
C52 C51 P2 118.24(19) . . ?
C56 C51 P2 123.3(2) . . ?
C53 C52 C51 121.1(2) . . ?
C54 C53 C52 120.0(3) . . ?
C55 C54 C53 120.2(3) . . ?
C54 C55 C56 120.4(3) . . ?
C51 C56 C55 120.0(3) . . ?
C66 C61 C62 118.6(2) . . ?
C66 C61 P2 124.9(2) . . ?
C62 C61 P2 116.47(19) . . ?
C63 C62 C61 120.9(3) . . ?
C64 C63 C62 119.9(3) . . ?
C65 C64 C63 120.3(3) . . ?
C64 C65 C66 120.3(3) . . ?
C61 C66 C65 120.0(3) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
