Topological Diversity of Supramolecular Networks Constructed from Copper(II) Aminoalcohol Blocks and 2,6-Naphthalenedicarboxylate Linkers: Self-Assembly Synthesis, Structural Features, and Magnetic Properties
Dias, Sara S. P.; André, Vânia; Kłak, Julia; Duarte, M. Teresa; Kirillov, Alexander M.; Crystal Growth & Design 14 (2014) 3398–; doi:10.1021/cg500716d

data_4511387
_publ_section_title
;
 Topological Diversity of Supramolecular Networks Constructed from
 Copper(II) Aminoalcohol Blocks and 2,6-Naphthalenedicarboxylate Linkers:
 Self-Assembly Synthesis, Structural Features, and Magnetic Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3398
_journal_paper_doi               10.1021/cg500716d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C44 H68 Cu2 N4 O20'
_chemical_formula_weight         1100.12
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                88.8930(10)
_cell_angle_beta                 79.8970(10)
_cell_angle_gamma                64.0080(10)
_cell_formula_units_Z            1
_cell_length_a                   8.74970(10)
_cell_length_b                   9.2024(2)
_cell_length_c                   16.6861(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.47
_cell_volume                     1186.40(3)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0447
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41066
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                6853
_reflns_number_total             8597
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            Compound4.cif
_cod_data_source_block           spd549p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511386--4511389.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511387