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_7235233
_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            'C39 H34 N2 O10 Zn2'
_chemical_formula_weight         821.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-11 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.006(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5664(12)
_cell_length_b                   10.3393(6)
_cell_length_c                   23.2240(13)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.33
_cell_volume                     3899.0(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_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 0.998
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.005
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0044(9)
_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   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2829
_reflns_number_total             4482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01567a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7235232--7235235.cif.

 Adding full bibliography for 7235232--7235235.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235233
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43798