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_7231791
_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_structural
'[Ag2 ((C5 H5)2 Mo2 P2 (C O)4)2 (C10 H8 N2)2](Al1 O4 C16 F36)2 * 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H40 Ag2 Al2 Cl4 F72 Mo4 N4 O16 P4'
_chemical_formula_weight         3624.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6833(2)
_cell_length_b                   25.7478(2)
_cell_length_c                   15.83160(10)
_cell_measurement_reflns_used    131120
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.6080
_cell_measurement_theta_min      2.7500
_cell_volume                     11692.14(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            226513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.746
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'SuperNova CuK\a source'
_exptl_absorpt_coefficient_mu    9.174
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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            red
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.650(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1880
_refine_ls_number_reflns         23516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0846P)^2^+14.7889P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                23077
_reflns_number_total             23516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01792a2.cif
_cod_data_source_block           nc41
_cod_depositor_comments
'Adding full bibliography for 7231788--7231791.cif.'
_cod_database_code               7231791
_oxdiff_exptl_absorpt_empirical_full_min 0.389
_oxdiff_exptl_absorpt_empirical_full_max 6.116
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-2
_shelx_res_checksum              62462