Synthetic Approaches for Noncentrosymmetric Molybdates
Desmond J. Hubbard; Alexander R. Johnston; Hernan Sanchez Casalongue; Amy Narducci Sarjeant; Alexander J. Norquist; Inorganic Chemistry 47 (2008) 8518–8525; doi:10.1021/ic800572g

data_4305593
_publ_section_title
;
Synthetic Approaches for Noncentrosymmetric Molybdates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8518
_journal_page_last               8525
_journal_paper_doi               10.1021/ic800572g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H46 Mo8 N8 O29'
_chemical_formula_sum            'C12 H46 Mo8 N8 O29'
_chemical_formula_weight         1534.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-12-02
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                108.59(3)
_cell_angle_beta                 110.34(3)
_cell_angle_gamma                101.96(3)
_cell_formula_units_Z            1
_cell_length_a                   9.525(3)
_cell_length_b                   10.239(4)
_cell_length_c                   11.557(3)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.1491
_cell_measurement_theta_min      3.7832
_cell_volume                     935.4(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11032
_diffrn_reflns_theta_full        26.818
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_min         3.791
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8501
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000790
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2464
_reflns_number_total             4509
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.9236(17)
_oxford_structure_analysis_title '11141558 Compound X'
_cod_data_source_file            ic800572g-file002_4.cif
_cod_data_source_block           x0272_compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305593