#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012010
loop_
_publ_author_name
'Xie, Xiang-Jin'
'Jin, Xiang-Lin'
'Tang, Ka-Luo'
_publ_section_title
;
 A molybdenum complex with 4,7-diphenyl-1,10-phenanthroline
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270101004164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo (C24 H16 N2) (C O)4]'
_chemical_formula_moiety         'C28 H16 Mo1 N2 O4'
_chemical_formula_structural     '[Mo (C24 H16 N2) (C O)4]'
_chemical_formula_sum            'C28 H16 Mo N2 O4'
_chemical_formula_weight         540.37
_chemical_name_systematic
;
4,7-diphenyl-1,10-phenanthrolinetetracarbonylmolybdenum
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4628(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.83540(10)
_cell_length_b                   7.56480(10)
_cell_length_c                   31.1172(4)
_cell_measurement_reflns_used    39842
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.37
_cell_volume                     2308.19(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'SHELXS97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '100 x 100 micron'
_diffrn_measured_fraction_theta_full .924
_diffrn_measured_fraction_theta_max .924
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  .0376
_diffrn_reflns_av_sigmaI/netI    .0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39842
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    .607
_exptl_absorpt_correction_T_max  .8066
_exptl_absorpt_correction_T_min  .6618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .20
_refine_diff_density_max         .460
_refine_diff_density_min         -.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .931
_refine_ls_R_factor_all          .0381
_refine_ls_R_factor_gt           .0233
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0329P)²+1.7259P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0536
_reflns_number_gt                4055
_reflns_number_total             5265
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br1317.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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H16 Mo1 N2 O4'
_cod_database_code               2012010
_cod_database_fobs_code          2012010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .015428(13) .15173(2) 1.127326(5) .01763(5) Uani d . 1 . . Mo
N1 .18411(13) .00218(19) 1.09929(4) .0184(3) Uani d . 1 . . N
N2 .19588(13) .1581(2) 1.17623(4) .0180(3) Uani d . 1 . . N
O1 -.12608(13) -.1646(2) 1.17390(5) .0396(4) Uani d . 1 . . O
O2 -.21366(14) .0831(2) 1.05392(5) .0387(4) Uani d . 1 . . O
O3 -.18290(14) .4062(2) 1.17063(5) .0406(4) Uani d . 1 . . O
O4 .08051(13) .49805(18) 1.07475(4) .0320(3) Uani d . 1 . . O
C1 -.06811(16) -.0557(3) 1.15779(6) .0244(4) Uani d . 1 . . C
C2 -.12821(18) .1111(2) 1.08088(6) .0243(4) Uani d . 1 . . C
C3 -.10983(18) .3087(3) 1.15531(6) .0252(4) Uani d . 1 . . C
C4 .06613(16) .3717(3) 1.09405(6) .0225(4) Uani d . 1 . . C
C11 .17548(17) -.0833(2) 1.06195(6) .0222(4) Uani d . 1 . . C
H11 .0910 -.0887 1.0463 .027 Uiso calc R 1 . . H
C12 .28584(16) -.1651(2) 1.04492(5) .0218(4) Uani d . 1 . . C
H12 .2732 -.2250 1.0188 .026 Uiso calc R 1 . . H
C13 .41472(16) -.1585(2) 1.06643(5) .0185(3) Uani d . 1 . . C
C14 .42792(16) -.0625(2) 1.10587(5) .0173(4) Uani d . 1 . . C
C15 .55449(16) -.0384(2) 1.13117(5) .0191(4) Uani d . 1 . . C
H15 .6351 -.0734 1.1199 .023 Uiso calc R 1 . . H
C16 .55969(16) .0340(2) 1.17094(5) .0190(4) Uani d . 1 . . C
H16 .6435 .0430 1.1868 .023 Uiso calc R 1 . . H
C17 .43986(17) .0975(2) 1.18948(6) .0167(4) Uani d . 1 . . C
C18 .43617(16) .1568(2) 1.23265(5) .0179(3) Uani d . 1 . . C
C19 .31203(16) .2113(2) 1.24559(6) .0199(4) Uani d . 1 . . C
H19 .3052 .2461 1.2740 .024 Uiso calc R 1 . . H
C20 .19647(16) .2148(2) 1.21655(6) .0203(4) Uani d . 1 . . C
H20 .1158 .2593 1.2260 .024 Uiso calc R 1 . . H
C21 .31595(16) .0932(2) 1.16316(6) .0167(4) Uani d . 1 . . C
C22 .30986(16) .0114(2) 1.12136(5) .0168(4) Uani d . 1 . . C
C23 .53015(16) -.2507(2) 1.04845(6) .0206(4) Uani d . 1 . . C
C24 .61972(17) -.3574(3) 1.07430(6) .0245(4) Uani d . 1 . . C
H24 .6055 -.3731 1.1033 .029 Uiso calc R 1 . . H
C25 .72879(19) -.4394(3) 1.05726(6) .0291(5) Uani d . 1 . . C
H25 .7870 -.5108 1.0747 .035 Uiso calc R 1 . . H
C26 .75152(19) -.4156(3) 1.01437(7) .0315(5) Uani d . 1 . . C
H26 .8272 -.4667 1.0032 .038 Uiso calc R 1 . . H
C27 .66103(19) -.3153(3) .98811(6) .0291(4) Uani d . 1 . . C
H27 .6747 -.3024 .9590 .035 Uiso calc R 1 . . H
C28 .55114(17) -.2345(2) 1.00474(6) .0238(4) Uani d . 1 . . C
H28 .4905 -.1687 .9867 .029 Uiso calc R 1 . . H
C29 .55871(16) .1560(2) 1.26411(5) .0186(3) Uani d . 1 . . C
C30 .68178(17) .2293(2) 1.25402(6) .0209(4) Uani d . 1 . . C
H30 .6884 .2815 1.2272 .025 Uiso calc R 1 . . H
C31 .79521(17) .2253(3) 1.28361(6) .0243(4) Uani d . 1 . . C
H31 .8772 .2743 1.2765 .029 Uiso calc R 1 . . H
C32 .78649(17) .1488(3) 1.32361(6) .0260(4) Uani d . 1 . . C
H32 .8628 .1443 1.3432 .031 Uiso calc R 1 . . H
C33 .66363(18) .0788(2) 1.33445(6) .0242(4) Uani d . 1 . . C
H33 .6572 .0287 1.3615 .029 Uiso calc R 1 . . H
C34 .54974(18) .0831(2) 1.30492(6) .0208(4) Uani d . 1 . . C
H34 .4672 .0370 1.3125 .025 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 .6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3 Mo1 C2 88.90(8) y
C3 Mo1 C1 88.28(8) y
C2 Mo1 C1 85.93(7) y
C3 Mo1 C4 85.30(7) y
C2 Mo1 C4 86.82(7) y
C1 Mo1 C4 170.40(6) y
C3 Mo1 N1 170.97(7) y
C2 Mo1 N1 98.42(6) y
C1 Mo1 N1 97.46(7) y
C4 Mo1 N1 89.81(6) y
C3 Mo1 N2 100.17(7) y
C2 Mo1 N2 170.52(7) y
C1 Mo1 N2 91.56(6) y
C4 Mo1 N2 96.59(6) y
N1 Mo1 N2 72.82(5) y
C11 N1 C22 117.26(15) ?
C11 N1 Mo1 126.04(11) ?
C22 N1 Mo1 116.51(11) ?
C20 N2 C21 117.19(14) ?
C20 N2 Mo1 126.38(11) ?
C21 N2 Mo1 116.42(11) ?
O1 C1 Mo1 173.75(14) ?
O2 C2 Mo1 178.30(16) ?
O3 C3 Mo1 177.38(16) ?
O4 C4 Mo1 173.00(15) ?
N1 C11 C12 123.53(16) ?
C13 C12 C11 120.75(16) ?
C12 C13 C14 116.94(15) ?
C12 C13 C23 119.99(15) ?
C14 C13 C23 123.06(14) ?
C22 C14 C13 118.41(14) ?
C22 C14 C15 117.79(15) ?
C13 C14 C15 123.80(15) ?
C16 C15 C14 121.65(16) ?
C15 C16 C17 122.03(15) ?
C21 C17 C18 118.09(15) ?
C21 C17 C16 117.21(15) ?
C18 C17 C16 124.65(15) ?
C19 C18 C17 117.35(15) ?
C19 C18 C29 119.87(15) ?
C17 C18 C29 122.74(14) ?
C18 C19 C20 120.78(16) ?
N2 C20 C19 123.34(15) ?
N2 C21 C17 122.93(16) ?
N2 C21 C22 116.55(15) ?
C17 C21 C22 120.46(15) ?
N1 C22 C14 123.04(15) ?
N1 C22 C21 116.63(15) ?
C14 C22 C21 120.24(15) ?
C28 C23 C24 118.39(16) ?
C28 C23 C13 120.21(16) ?
C24 C23 C13 121.40(16) ?
C25 C24 C23 120.73(17) ?
C26 C25 C24 120.07(18) ?
C25 C26 C27 119.74(18) ?
C28 C27 C26 120.52(18) ?
C27 C28 C23 120.45(17) ?
C30 C29 C34 118.81(16) ?
C30 C29 C18 121.57(15) ?
C34 C29 C18 119.61(15) ?
C31 C30 C29 120.66(17) ?
C32 C31 C30 120.19(17) ?
C31 C32 C33 119.76(16) ?
C32 C33 C34 120.16(17) ?
C33 C34 C29 120.38(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C3 . 1.963(2) y
Mo1 C2 . 1.965(2) y
Mo1 C1 . 2.039(2) y
Mo1 C4 . 2.042(2) y
Mo1 N1 . 2.2402(14) y
Mo1 N2 . 2.2468(15) y
N1 C11 . 1.327(2) ?
N1 C22 . 1.369(2) ?
N2 C20 . 1.326(2) ?
N2 C21 . 1.369(2) ?
O1 C1 . 1.140(2) ?
O2 C2 . 1.160(2) ?
O3 C3 . 1.158(2) ?
O4 C4 . 1.143(2) ?
C11 C12 . 1.390(2) ?
C12 C13 . 1.388(2) ?
C13 C14 . 1.423(2) ?
C13 C23 . 1.479(2) ?
C14 C22 . 1.407(2) ?
C14 C15 . 1.432(2) ?
C15 C16 . 1.351(2) ?
C16 C17 . 1.434(2) ?
C17 C21 . 1.415(2) ?
C17 C18 . 1.419(2) ?
C18 C19 . 1.378(2) ?
C18 C29 . 1.492(2) ?
C19 C20 . 1.396(2) ?
C21 C22 . 1.437(2) ?
C23 C28 . 1.397(3) ?
C23 C24 . 1.402(2) ?
C24 C25 . 1.380(2) ?
C25 C26 . 1.382(3) ?
C26 C27 . 1.387(3) ?
C27 C28 . 1.377(2) ?
C29 C30 . 1.389(2) ?
C29 C34 . 1.394(2) ?
C30 C31 . 1.391(2) ?
C31 C32 . 1.381(3) ?
C32 C33 . 1.385(3) ?
C33 C34 . 1.393(2) ?
