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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001905.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_2001905
loop_
_publ_author_name
'Bakar, M. A.'
'Fun, H.-K.'
'Chinnakali, K.'
'Teoh, S.-G.'
'Shawkataly, O. B.'
'Lopez, F. M.'
_publ_section_title
;Structure of
 tetracarbonyl[N,N,N',N'-tetramethylethylenediamine-N,N']molybdenum(0)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               584
_journal_paper_doi               10.1107/S0108270192010096
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H16 Mo N2 O4'
_chemical_formula_weight         324.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL/PC (Siemens, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 92.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.409(3)
_cell_length_b                   12.087(4)
_cell_length_c                   13.650(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     1386.3(8)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3334
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      1.540
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.66
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.67
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2811
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         0.297
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[σ²(F)+0.0017F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0459
_reflns_number_observed          2811
_reflns_number_total             3134
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1027.cif
_cod_data_source_block           li1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F)+0.0017F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.0/[\s^2^(F)+0.0017F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H16 Mo1 N2 O4'
_cod_database_code               2001905
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-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
Mo(1) .03410(10) .81320(10) .22780(10) .0420(10)
O(1) .0821(4) 1.0463(2) .1294(2) .1040(10)
O(2) -.0908(4) .9543(2) .3984(2) .1000(10)
O(3) .3796(3) .8458(3) .3113(2) .0810(10)
O(4) .0209(4) .6198(2) .3839(2) .0990(10)
N(1) .1023(3) .7028(2) .0955(2) .0540(10)
N(2) -.2150(2) .7779(2) .1509(2) .0580(10)
C(1) .0626(3) .9603(2) .1584(2) .0600(10)
C(2) -.0447(3) .9015(2) .3345(2) .0610(10)
C(3) .2509(3) .8335(2) .2809(2) .0540(10)
C(4) .0224(4) .6832(2) .3219(2) .0630(10)
C(5) -.0513(4) .6478(3) .0617(2) .0720(10)
C(6) -.1841(4) .7284(3) .0539(2) .0750(10)
C(7) -.3124(4) .7020(4) .2092(3) .0840(10)
C(8) -.3119(4) .8799(3) .1341(3) .0840(10)
C(9) .2150(4) .6122(3) .1253(3) .0740(10)
C(10) .1738(6) .7638(3) .0157(3) .0850(10)
H(5A) -.031(6) .613(4) .002(5) .141(17)
H(5B) -.070(5) .582(3) .114(3) .100(12)
H(6A) -.128(4) .796(3) .014(3) .079(10)
H(6B) -.281(4) .6877(19) .026(2) .053(8)
H(7A) -.390(6) .653(5) .158(4) .137(17)
H(7B) -.326(5) .744(4) .269(3) .099(13)
H(7C) -.256(5) .631(4) .223(3) .084(10)
H(8A) -.302(6) .904(5) .205(4) .142(18)
H(8B) -.432(5) .868(4) .105(3) .101(12)
H(8C) -.231(5) .931(4) .090(3) .109(13)
H(9A) .321(5) .650(4) .146(3) .101(12)
H(9B) .248(6) .564(4) .066(4) .121(14)
H(9C) .190(5) .559(3) .185(3) .111(13)
H(10A) .168(5) .701(3) -.051(4) .121(19)
H(10C) .284(4) .797(2) .037(2) .055(8)
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
N(1) Mo(1) N(2) 78.00(10) yes
N(2) Mo(1) C(1) 94.00(10) yes
N(2) Mo(1) C(2) 96.40(10) yes
N(1) Mo(1) C(3) 96.10(10) yes
C(1) Mo(1) C(3) 86.40(10) yes
N(1) Mo(1) C(4) 93.80(10) yes
C(1) Mo(1) C(4) 168.30(10) yes
C(3) Mo(1) C(4) 86.00(10) yes
Mo(1) N(1) C(9) 112.4(2) yes
Mo(1) N(1) C(10) 114.1(2) yes
C(9) N(1) C(10) 107.3(3) yes
Mo(1) N(2) C(7) 112.0(2) yes
Mo(1) N(2) C(8) 113.1(2) yes
C(7) N(2) C(8) 106.5(3) yes
Mo(1) C(2) O(2) 179.6(3) yes
Mo(1) C(4) O(4) 171.3(3) yes
N(2) C(6) C(5) 111.0(3) yes
N(1) Mo(1) C(1) 95.90(10) yes
N(1) Mo(1) C(2) 174.30(10) yes
C(1) Mo(1) C(2) 85.30(10) yes
N(2) Mo(1) C(3) 174.10(10) yes
C(2) Mo(1) C(3) 89.60(10) yes
N(2) Mo(1) C(4) 94.50(10) yes
C(2) Mo(1) C(4) 85.70(10) yes
Mo(1) N(1) C(5) 104.8(2) yes
C(5) N(1) C(9) 106.7(2) yes
C(5) N(1) C(10) 111.5(3) yes
Mo(1) N(2) C(6) 106.7(2) yes
C(6) N(2) C(7) 110.4(3) yes
C(6) N(2) C(8) 108.0(3) yes
Mo(1) C(1) O(1) 172.7(3) yes
Mo(1) C(3) O(3) 179.2(2) yes
N(1) C(5) C(6) 111.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) N(1) 2.334(2) yes
Mo(1) C(1) 2.032(3) yes
Mo(1) C(3) 1.951(3) yes
O(1) C(1) 1.127(4) yes
O(3) C(3) 1.153(3) yes
N(1) C(5) 1.509(4) yes
N(1) C(10) 1.465(5) yes
N(2) C(7) 1.482(5) yes
C(5) C(6) 1.483(5) yes
Mo(1) N(2) 2.345(2) yes
Mo(1) C(2) 1.943(3) yes
Mo(1) C(4) 2.035(3) yes
O(2) C(2) 1.161(4) yes
O(4) C(4) 1.143(4) yes
N(1) C(9) 1.494(4) yes
N(2) C(6) 1.485(4) yes
N(2) C(8) 1.490(5) yes
