Redox-promoted associative assembly of metal‒organic materials
Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip; Chem. Sci. 7 (2016) 707–; doi:10.1039/C5SC02214B

data_1536879
_publ_section_title
;
 Redox-promoted associative assembly of metal--organic materials
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              707
_journal_paper_doi               10.1039/C5SC02214B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C47 H56 N2 O4 Zn'
_chemical_formula_weight         778.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-06 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.664(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.404(3)
_cell_length_b                   32.256(8)
_cell_length_c                   13.672(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4264.1(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2806
_diffrn_reflns_av_unetI/netI     0.4293
_diffrn_reflns_laue_measured_fraction_full 0.939
_diffrn_reflns_laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46660
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         1.723
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.0812
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2973
_reflns_number_total             9902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02214b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1536875--1536882.cif.'
_cod_original_cell_volume        4263.8(18)
_cod_database_code               1536879
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014-3
_shelx_res_checksum              29478