Dichlorodioxomolybdenum(vi) complexes bearing oxygen-donor ligands as olefin epoxidation catalysts.
Oliveira, Tânia S M; Gomes, Ana C.; Lopes, André D; Lourenço, João P; Almeida Paz, Filipe A.; Pillinger, Martyn; Gonçalves, Isabel S; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14139–14148; doi:10.1039/c5dt02165k

data_7035669
_publ_section_title
;
 Dichlorodioxomolybdenum(vi) complexes bearing oxygen-donor ligands as
 olefin epoxidation catalysts.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14139
_journal_page_last               14148
_journal_paper_doi               10.1039/c5dt02165k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'2(C6 H12 Cl2 Mo N2 O4), C6 H12 N2 O2, C2 H3 N'
_chemical_formula_sum            'C20 H39 Cl4 Mo2 N7 O10'
_chemical_formula_weight         871.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '02 April 2015'
_audit_creation_method           'SHELXL-2014/6, manual editing plus enCIFer'
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.854(3)
_cell_angle_beta                 105.901(3)
_cell_angle_gamma                107.175(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6274(7)
_cell_length_b                   12.3705(9)
_cell_length_c                   16.4500(11)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.34
_cell_volume                     1756.9(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f 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  0.0358
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43689
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         3.515
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS V2012/1 (Bruker AXS Inc.) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.2656
_exptl_transmission_factor_min   0.2298
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+1.3078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7851
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02165k2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035668--7035669.cif.
;
_cod_database_code               7035669
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2014/6
_shelx_res_checksum              9584