A series of organic–inorganic hybrid materials consisting of flexible organic amine modified polyoxomolybdates: synthesis, structures and properties
Gong, Chunhua; Zeng, Xianghua; Zhu, Chengfeng; Shu, Jiahui; Xiao, Pingxiu; Xu, Hao; Liu, Lichun; Zhang, Junyong; Zeng, Qingdao; Xie, Jingli; RSC Advances 6 (2016) 106248–; doi:10.1039/C6RA21603J

data_7236264
_publ_section_title
;
 A series of organic--inorganic hybrid materials consisting of flexible
 organic amine modified polyoxomolybdates: synthesis, structures and
 properties
;
_journal_issue                   108
_journal_name_full               'RSC Advances'
_journal_page_first              106248
_journal_paper_doi               10.1039/C6RA21603J
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C42 H42 Mo12 N9 Ni2 O43 P'
_chemical_formula_weight         2660.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-12 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.287(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2559(4)
_cell_length_b                   24.1685(11)
_cell_length_c                   25.7463(9)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.7700
_cell_measurement_theta_min      3.4880
_cell_volume                     6891.4(5)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;
_computing_molecular_graphics    SHELXL-2014
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL-2014
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.800
_diffrn_reflns_theta_min         3.489
_exptl_absorpt_coefficient_mu    18.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50922
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.395
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+6.4335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8874
_reflns_number_total             13356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra21603j2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236264
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13523