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_7231788
_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_sum
'C101.45 H48.54 Ag2 Al2 Cl2.9 F72 Mo8 N2 O24 P8'
_chemical_formula_weight         4435.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_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                   20.930(6)
_cell_length_b                   21.739(2)
_cell_length_c                   30.936(2)
_cell_measurement_reflns_used    79257
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      1.1
_cell_volume                     14076(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      Helium
_diffrn_ambient_temperature      10(2)
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 5.814
_diffrn_detector_type            'DECTIRS PILATUS 6M'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measurement_device_type  '1-cycle diffractometer'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6702
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.754
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            103797
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        23.700
_diffrn_reflns_theta_max         31.441
_diffrn_reflns_theta_min         1.080
_diffrn_source                   'DESY PetraIII P11 beamline'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       'elongated thin plate'
_exptl_crystal_F_000             8546.2
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2663
_refine_ls_number_reflns         40700
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+20.5125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                37247
_reflns_number_total             40700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01792a2.cif
_cod_data_source_block           ems163-2
_cod_depositor_comments
'Adding full bibliography for 7231788--7231791.cif.'
_cod_original_formula_sum
'C101.45 H48.54 Ag2 Al2 Cl2.90 F72 Mo8 N2 O24 P8'
_cod_database_code               7231788
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              76674