Novel Two- and Three-Dimensional Organometallic-Organic Hybrid Materials Based on Polyphosphorus Complexes.
Attenberger, Bianca; Peresypkina, Eugenia V.; Scheer, Manfred; Inorganic chemistry 54 (2015) 7021–7029; doi:10.1021/acs.inorgchem.5b01048

data_4343458
_publ_section_title
;
 Novel Two- and Three-Dimensional Organometallic-Organic Hybrid Materials
 Based on Polyphosphorus Complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7021
_journal_page_last               7029
_journal_paper_doi               10.1021/acs.inorgchem.5b01048
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C50 H40 Ag2 Mo2 N6 O8 P2, 2(Al O4 C16 F36), 0.75(C H2 Cl2), 0.5(C7 H8)'
_chemical_formula_sum
'C86.25 H45.5 Ag2 Al2 Cl1.5 F72 Mo2 N6 O12 P2'
_chemical_formula_weight         3302.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5386(8)
_cell_length_b                   30.4147(11)
_cell_length_c                   20.9523(6)
_cell_measurement_reflns_used    10290
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.6540
_cell_measurement_theta_min      3.4550
_cell_volume                     11812.1(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42065
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.56
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    6.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6434
_exptl_crystal_size_max          0.0771
_exptl_crystal_size_mid          0.0512
_exptl_crystal_size_min          0.0507
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1687
_refine_ls_number_reflns         23312
_refine_ls_number_restraints     772
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                13915
_reflns_number_total             23312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01048_si_004.cif
_cod_data_source_block           cube
_cod_depositor_comments
'Adding full bibliography for 4343458--4343460.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum
'C86.25 H45.50 Ag2 Al2 Cl1.50 F72 Mo2 N6 O12 P2'
_cod_database_code               4343458