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_7010700
_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            'C18 H24 Mo N2 Na O10'
_chemical_formula_weight         547.32
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_date             19100-08-10
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.23(1)
_cell_length_b                   30.29(1)
_cell_length_c                   11.64(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.9
_cell_measurement_theta_min      31.8
_cell_volume                     9953(10)
_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
; 
SHELXS86 (Sheldrick, 1985) 
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02446
_diffrn_orient_matrix_UB_12      0.02262
_diffrn_orient_matrix_UB_13      -0.01995
_diffrn_orient_matrix_UB_21      0.02471
_diffrn_orient_matrix_UB_22      0.02362
_diffrn_orient_matrix_UB_23      0.00323
_diffrn_orient_matrix_UB_31      0.00680
_diffrn_orient_matrix_UB_32      -0.00449
_diffrn_orient_matrix_UB_33      -0.08347
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2857
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.45
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        -3.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type
; 
\y scans (North,Phillips & Matthews, 1968) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4464.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.644
_refine_ls_goodness_of_fit_obs   1.944
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_obs          0.0638
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0589
_refine_ls_wR_factor_obs         0.0532
_reflns_number_observed          1583
_reflns_number_total             2857
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b102531g.txt
_cod_data_source_block           S588
_cod_depositor_comments
;
 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) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-11-21
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            16
_cod_original_cell_volume        9956(17)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C18 H24 N2 Mo Na O10 '
_cod_database_code               7010700