Synthesis and Crystallization Behavior of Surfactants with Hexamolybdate as the Polar Headgroup.
Zhu, Li; Chen, Kun; Hao, Jian; Wei, Zheyu; Zhang, Haocheng; Yin, Panchao; Wei, Yongge; Inorganic chemistry 54 (2015) 6075–6077; doi:10.1021/acs.inorgchem.5b00903

data_4343325
_publ_section_title
;
 Synthesis and Crystallization Behavior of Surfactants with Hexamolybdate
 as the Polar Headgroup.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6075
_journal_page_last               6077
_journal_paper_doi               10.1021/acs.inorgchem.5b00903
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C49 H97 Mo6 N3 O20'
_chemical_formula_weight         1623.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.2502(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5138(15)
_cell_length_b                   19.151(2)
_cell_length_c                   27.068(3)
_cell_measurement_temperature    566(2)
_cell_volume                     6383.4(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      566(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44724
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.058
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12471
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+22.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10072
_reflns_number_total             12471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00903_si_003.cif
_cod_data_source_block           C10
_cod_depositor_comments
'Adding full bibliography for 4343325--4343327.cif.'
_cod_original_cell_volume        6383.3(13)
_cod_database_code               4343325
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              11966
_shelx_hkl_checksum              87632