New molybdenum(v) analogues of Amavadin and their redox properties
Smith, Paul D.; Cooney, J. Jon A.; McInnes, Eric J. L.; Beddoes, Roy L.; Collison, David; Harben, Spencer M.; Helliwell, Madeleine; Mabbs, Frank E.; Mandel, Alexander; Powell, Annie K.; Garner, C. David; Journal of the Chemical Society, Dalton Transactions  (2001) 3108–; doi:10.1039/b102531g

data_7010699
_publ_section_title
;
 New molybdenum(v) analogues of Amavadin and their redox properties
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3108
_journal_paper_doi               10.1039/b102531g
_journal_year                    2001
_chemical_formula_sum            'C33 H30 Cl2 Mo N2 O10 P'
_chemical_formula_weight         812.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.54(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.956(10)
_cell_length_b                   28.043(6)
_cell_length_c                   15.47(1)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      11.2
_cell_volume                     3450(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
; 
SIR92 (Altomare, et. al. 1993) 
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00595
_diffrn_orient_matrix_UB_12      -0.00763
_diffrn_orient_matrix_UB_13      -0.06298
_diffrn_orient_matrix_UB_21      0.01037
_diffrn_orient_matrix_UB_22      0.03474
_diffrn_orient_matrix_UB_23      -0.01341
_diffrn_orient_matrix_UB_31      0.12516
_diffrn_orient_matrix_UB_32      -0.00252
_diffrn_orient_matrix_UB_33      0.00585
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04572
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            5679
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  1.207
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type
; 
\DF (DIFABS; Walker & Stuart, 1983) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.581
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0981
_refine_ls_shift/esd_max         0.1420
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1297
_reflns_number_observed          3765
_reflns_number_total             5257
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b102531g.txt
_cod_data_source_block           s428
_cod_depositor_comments
;
 Homogenising atom site labels in order to relate data from different loops.

 Antanas Vaitkus,
 2018-08-08

 Removing a comment line that was accidentally concatenated to the last
 value of the _geom_torsion_publ_flag data item.

 Antanas Vaitkus,
 2018-08-08

 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3450(4)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C33 H30 Cl2 N2 Mo O10 P '
_cod_database_code               7010699