Synthesis and characterization of hybrid Anderson hexamolybdoaluminates(III) functionalized with indometacin or cinnamic acid
Gumerova, Nadiia I.; Blazevic, Amir; Caldera Fraile, Tania; Roller, Alexander; Giester, Gerald; Rompel, Annette; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618012536

data_2021278
_publ_section_title
;
 Synthesis and characterization of hybrid Anderson
 hexamolybdoaluminates(III) functionalized with indometacin or cinnamic
 acid
;
_journal_coeditor_code           JR3025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618012536
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety
;
C13 H17 Al Mo6 N O25, 4.73(H2 O), 3(C H4 O),
2(C16 H36 N), C16 H35.5 N, C9 H7 N
;
_chemical_formula_sum            'C73 H152.95 Al Mo6 N5 O32.73'
_chemical_formula_weight         2227.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1062(17)
_cell_length_b                   26.512(3)
_cell_length_c                   45.569(5)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.479
_cell_measurement_theta_min      2.320
_cell_volume                     19458(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            293657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.321
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             9222
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         17800
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0201P)^2^+204.0739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15423
_reflns_number_total             17800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3025sup1.cif
_cod_data_source_block           mo_ambl235_pbca
_cod_original_cell_volume        19458(3)
_cod_database_code               2021278
_publcif_datablock.id            {fa884826-dc08-4f4c-bdfb-75b5d646cd11}
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.833
_exptl_absorpt_special_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The \l/2 correction factor is 0.0015.
;
_cod_database_fobs_code 2021278