1D and 2D hybrid polymers based on zinc phenylphosphates: synthesis, characterization and applications in electroactive materials
Dębowski, Maciej; Florjańczyk, Zbigniew; Ostrowski, Andrzej; Guńka, Piotr A.; Zachara, Janusz; Krztoń-Maziopa, Anna; Chazarkiewicz, Jakub; Iuliano, Anna; Plichta, Andrzej; RSC Advances 11 (2021) 7873–7885; doi:10.1039/D0RA09493E

data_7242295
_publ_section_title
;
 1D and 2D hybrid polymers based on zinc phenylphosphates: synthesis,
 characterization and applications in electroactive materials
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7873
_journal_page_last               7885
_journal_paper_doi               10.1039/D0RA09493E
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H20 O8 P2 Zn'
_chemical_formula_sum            'C24 H20 O8 P2 Zn'
_chemical_formula_weight         563.71
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.7815(3)
_cell_length_b                   12.7815(3)
_cell_length_c                   12.6563(3)
_cell_measurement_reflns_used    17945
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      31.3419
_cell_measurement_theta_min      3.5643
_cell_volume                     1790.61(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   24.00   51.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047   38.0000   90.0000 27

  2 omega  -87.00  -49.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047 -166.0000   58.0000 38

  3 omega  -91.00    9.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000  -90.0000 100

  4 omega  -92.00   -1.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000    0.0000 91

  5 omega  -35.00    9.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  116.0000  -66.0000 44

  6 omega   72.00  106.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  179.0000 -120.0000 34

  7 omega   -2.00   45.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000 -120.0000 47

  8 omega  -46.00   58.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047   57.0000    0.0000 104

  9 omega  -92.00   10.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000   30.0000 102

 10 omega  -95.00   17.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -77.0000  150.0000 112

 11 omega  -92.00   10.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000 -150.0000 102

 12 omega   -4.00   59.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000  -90.0000 63

 13 omega   56.00  106.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  179.0000 -150.0000 50

 14 omega  -90.00  -65.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -57.0000  -60.0000 25

 15 omega   -4.00   59.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000  120.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0061661000
_diffrn_orient_matrix_UB_12      0.0486340000
_diffrn_orient_matrix_UB_13      -0.0194948000
_diffrn_orient_matrix_UB_21      0.0130471000
_diffrn_orient_matrix_UB_22      -0.0115278000
_diffrn_orient_matrix_UB_23      -0.0517792000
_diffrn_orient_matrix_UB_31      -0.0624434000
_diffrn_orient_matrix_UB_32      -0.0400566000
_diffrn_orient_matrix_UB_33      -0.0089277000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.970
_diffrn_reflns_theta_min         3.571
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0341P)^2^+0.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6805
_reflns_number_total             6906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09493e2.cif
_cod_data_source_block           pg25_zndpp01
_cod_original_cell_volume        1790.60(9)
_cod_database_code               7242295
_chemical_oxdiff_formula         'Zn P2 O8 C24 H20'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.81
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6969(9) 0.3031(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              90822
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2012-04-18
_olex2_submission_special_instructions 'No special instructions were received'