9,9′-Spirobifluorene based zinc coordination polymers: a study on linker geometry and topology
Moreau, Florian; Audebrand, Nathalie; Poriel, Cyril; CrystEngComm 22 (2020) 293–303; doi:10.1039/C9CE01567A

data_7235235
_publ_section_title
;
 9,9&#x2032;-Spirobifluorene based zinc coordination polymers: a study on
 linker geometry and topology
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              293
_journal_page_last               303
_journal_paper_doi               10.1039/C9CE01567A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C53.33 H27.08 O9.33 Zn2'
_chemical_formula_weight         947.91
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   44.210(2)
_cell_length_b                   44.210(2)
_cell_length_c                   44.210(2)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_cell_volume                     86410(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            93489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.303
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_description       prism
_exptl_crystal_F_000             23124
_exptl_crystal_size_max          1.520
_exptl_crystal_size_mid          0.710
_exptl_crystal_size_min          0.430
_exptl_transmission_factor_max   0.752
_exptl_transmission_factor_min   0.441
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0000034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1106P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2383
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01567a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;Adding full bibliography for 7235232--7235235.cif.

 Adding full bibliography for 7235232--7235235.cif.
;
_cod_original_cell_volume        86410(12)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               7235235
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              83672