Interpenetrated and non-interpenetrated homochiral metal‒organic frameworks based on (R)-2,2′-dihydroxy-1,1′-binaphthyl-5,5′-dibenzoic acid
Tanaka, K.; Yanamoto, D.; Yoshimura, K.; Anami, T.; Urbanczyk-Lipkowska, Z.; CrystEngComm 17 (2015) 1291–; doi:10.1039/C4CE02210F

data_7219040
_publ_section_title
;
 Interpenetrated and non-interpenetrated homochiral metal--organic
 frameworks based on
 (R)-2,2&#x2032;-dihydroxy-1,1&#x2032;-binaphthyl-5,5&#x2032;-dibenzoic
 acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1291
_journal_paper_doi               10.1039/C4CE02210F
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration Flack
_chemical_formula_sum            'C51 H79 Cu N5 O12'
_chemical_formula_weight         1017.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.3004(5)
_cell_length_b                   24.3004(5)
_cell_length_c                   17.1699(5)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.01
_cell_measurement_theta_min      3.70
_cell_volume                     10139.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.916
_diffrn_reflns_theta_min         3.638
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 3514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0626
_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^+3.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8415
_reflns_number_total             9202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02210f1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7219039--7219040.cif.'
_cod_original_cell_volume        10139.0(5)
_cod_database_code               7219040
_shelxl_version_number           2014/6
_shelx_res_checksum              38394
_shelx_fab_checksum              10605