Facile synthesis of one-dimensional organometallic-organic hybrid polymers based on a diphosphorus complex and flexible bipyridyl linkers.
Elsayed Moussa, M.; Attenberger, B.; Peresypkina, E. V.; Fleischmann, M.; Balázs, G; Scheer, M.; Chemical communications (Cambridge, England) 52 (2016) 10004–10007; doi:10.1039/c6cc05224j

data_7124859
_publ_section_title
;
 Facile synthesis of one-dimensional organometallic-organic hybrid
 polymers based on a diphosphorus complex and flexible bipyridyl linkers.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10004
_journal_page_last               10007
_journal_paper_doi               10.1039/c6cc05224j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'(C27 H24 Cu Mo2 N2 O4 P2), (B F4), 0.5(C1 H3 C1 N), 0.2(C1 H2 Cl2)'
_chemical_formula_structural
'[((C5 H5)2 Mo2 P2 (C O)4) Cu (C13 H14 N2)](B F4)*0.2(C1 H2 Cl2)*0.5(C2 H3 N)'
_chemical_formula_sum            'C28.2 H25.9 B Cl0.4 Cu F4 Mo2 N2.5 O4 P2'
_chemical_formula_weight         882.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.581(4)
_cell_angle_beta                 95.502(3)
_cell_angle_gamma                112.579(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1500(5)
_cell_length_b                   12.9837(5)
_cell_length_c                   13.0995(5)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1570
_cell_measurement_theta_min      4.0620
_cell_volume                     1688.53(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N2
_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 0.984
_diffrn_measured_fraction_theta_max 0.945
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10091
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.095
_diffrn_reflns_theta_min         3.813
_diffrn_source                   'seales tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_T_max  0.360
_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    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.231
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1388P)^2^+1.9433P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5960
_reflns_number_total             6493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05224j2.cif
_cod_data_source_block           abs
_cod_original_cell_volume        1688.53(13)
_cod_original_formula_sum
'C28.20 H25.90 B Cl0.40 Cu F4 Mo2 N2.50 O4 P2'
_cod_database_code               7124859
_oxdiff_exptl_absorpt_empirical_full_min 0.458
_oxdiff_exptl_absorpt_empirical_full_max 3.169
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-2
_shelx_res_checksum              59727
_shelx_hkl_checksum              56707