Tuning the dimensionality of organometallic‒organic hybrid polymers assembled from [Cp2Mo2(CO)4(η2-P2)], bipyridyl linkers and AgI ions
Elsayed Moussa, Mehdi; Peresypkina, Eugenia; Virovets, Alexander V.; Venus, Dominik; Balázs, Gábor; Scheer, Manfred; CrystEngComm 20 (2018) 7417–; doi:10.1039/C8CE01792A

data_7231789
_publ_section_title
;
 Tuning the dimensionality of organometallic--organic hybrid polymers
 assembled from [Cp2Mo2(CO)4(\h2-P2)], bipyridyl linkers and AgI ions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7417
_journal_paper_doi               10.1039/C8CE01792A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C48 H36 Ag2 Mo4 N4 O8 P4, (C16 Al F36 O4)2, (C1 H2 Cl2)2.4'
_chemical_formula_structural
'Ag2 ((C5 H5)2 Mo2 P2 (CO)4)2 (C10 H8 N2)2, (Al1 O4 C16 F36)2, (CH2Cl2)2.4'
_chemical_formula_sum            'C82.4 H40.8 Ag2 Al2 Cl4.8 F72 Mo4 N4 O16 P4'
_chemical_formula_weight         3658.29
_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'
_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
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.424(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1526(9)
_cell_length_b                   18.9664(7)
_cell_length_c                   18.8938(8)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    123.0(3)
_cell_measurement_theta_max      74.1310
_cell_measurement_theta_min      3.3700
_cell_volume                     6096.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20614
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.79
_diffrn_reflns_theta_min         2.60
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.966
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       plate
_exptl_crystal_F_000             3537.6
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0859P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                7605
_reflns_number_total             11772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01792a2.cif
_cod_data_source_block           c1
_cod_depositor_comments
'Adding full bibliography for 7231788--7231791.cif.'
_cod_original_formula_sum
'C82.40 H40.80 Ag2 Al2 Cl4.80 F72 Mo4 N4 O16 P4'
_cod_database_code               7231789
_oxdiff_exptl_absorpt_empirical_full_min 0.471
_oxdiff_exptl_absorpt_empirical_full_max 1.939
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;