Self-assembly of bis-β-diketone-based [M2L2] dinuclear platforms into 2-dimensional coordination polymers
Brock, A. J.; McMurtrie, John C.; Clegg, J. K.; CrystEngComm 21 (2019) 4786–; doi:10.1039/C9CE00896A

data_7233135
_publ_section_title
;
 Self-assembly of bis-\b-diketone-based [M2L2] dinuclear platforms into
 2-dimensional coordination polymers
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4786
_journal_paper_doi               10.1039/C9CE00896A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C76 H92 Cu4 N4 O16)'
_chemical_formula_sum            'C38 H46 Cu2 N2 O8'
_chemical_formula_weight         785.85
_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_date             2019-05-07
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.234(3)
_cell_length_b                   11.130(2)
_cell_length_c                   12.499(3)
_cell_measurement_reflns_used    31832
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.104
_cell_measurement_theta_min      2.245
_cell_volume                     2179.2(8)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31832
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.028(2)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0468P)^2^+1.7734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4327
_reflns_number_total             4471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00896a2.cif
_cod_data_source_block           p21onc_a
_cod_depositor_comments
'Adding full bibliography for 7233133--7233136.cif.'
_cod_original_cell_volume        2179.1(8)
_cod_database_code               7233135
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C6(0.8) H6A(0.8) H6B(0.8) H6C(0.8) C2(0.8) H2A(0.8) H2B(0.8)
 H2C(0.8) C4(0.8) H4A(0.8) H4B(0.8) H4C(0.8) C5(0.2) H5A(0.2) H5B(0.2) H5C(0.2)
 C1(0.2) H1A(0.2) H1B(0.2) H1C(0.2) C3(0.2) H3A(0.2) H3B(0.2) H3C(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C9(H9), C12(H12), C17(H17)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C6(H6A,H6B,H6C), C22(H22A,H22B,
 H22C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              33941
_shelx_fab_checksum              98270
_olex2_submission_special_instructions 'No special instructions were received'