Syntheses, structures and properties of group 12 element (Zn, Cd, Hg) coordination polymers with a mixed-functional phosphonate-biphenyl-carboxylate linker
Heering, Christian; Francis, Biju; Nateghi, Bahareh; Makhloufi, Gamall; Lüdeke, Steffen; Janiak, Christoph; CrystEngComm 18 (2016) 5209–; doi:10.1039/C6CE00587J

data_7226159
_publ_section_title
;
 Syntheses, structures and properties of group 12 element (Zn, Cd, Hg)
 coordination polymers with a mixed-functional
 phosphonate-biphenyl-carboxylate linker
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/C6CE00587J
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H20 O14 P2 Zn5'
_chemical_formula_sum            'C26 H20 O14 P2 Zn5'
_chemical_formula_weight         945.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.531(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.838(12)
_cell_length_b                   5.3763(19)
_cell_length_c                   7.913(3)
_cell_measurement_reflns_used    2248
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.387
_cell_measurement_theta_min      2.552
_cell_volume                     1358.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8001
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.548
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.050(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_full    0.737
_reflns_Friedel_fraction_max     0.649
_reflns_number_gt                2930
_reflns_number_total             3360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00587j2.cif
_cod_data_source_block           BPPA_OH_Zn
_cod_database_code               7226159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              96334
_solvent_exptl_crystal_recrystallization_method water