Two octamolybdate-based complexes: hydrothermal synthesis, structural characterization and properties
Xu, Xiao; Ju, Weiwei; Hou, Wentao; Zhu, Dunru; Xu, Yan; CrystEngComm 16 (2014) 82–; doi:10.1039/c3ce41706a

data_7214094
_publ_section_title
;
 Two octamolybdate-based complexes: hydrothermal synthesis, structural
 characterization and properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              82
_journal_paper_doi               10.1039/c3ce41706a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C2.77 H3.23 Ag0.31 Mo0.62 N1.38 O2'
_chemical_formula_weight         180.14
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.133(3)
_cell_angle_beta                 74.511(2)
_cell_angle_gamma                78.879(2)
_cell_formula_units_Z            13
_cell_length_a                   9.982(2)
_cell_length_b                   11.711(4)
_cell_length_c                   13.987(2)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.338
_cell_measurement_theta_min      2.53
_cell_volume                     1488.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10869
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                4012
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41706a.txt
_cod_data_source_block           xx-24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214094