Role of Ethynyl-Derived Weak Hydrogen-Bond Interactions in the Supramolecular Structures of 1D, 2D, and 3D Coordination Polymers Containing 5-Ethynyl-1,3-benzenedicarboxylate
Knichal, Jane V.; Gee, William J.; Burrows, Andrew D.; Raithby, Paul R.; Wilson, Chick C.; Crystal Growth & Design 15 (2015) 465–; doi:10.1021/cg501535b

data_4512503
_publ_section_title
;
 Role of Ethynyl-Derived Weak Hydrogen-Bond Interactions in the
 Supramolecular Structures of 1D, 2D, and 3D Coordination Polymers
 Containing 5-Ethynyl-1,3-benzenedicarboxylate
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              465
_journal_paper_doi               10.1021/cg501535b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'2(C30.67 H18 O15 Zn3), C12 H27 N2, 2(C H4 O), 2.66(O)'
_chemical_formula_sum            'C75.34 H71.02 N2 O34.66 Zn6'
_chemical_formula_weight         1951.22
_chemical_name_systematic
; 
 5 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_cell_formula_units_Z            2
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0923
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.54
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.840
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1988.7
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.674
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     508
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     13
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_refine_ls_R_factor_all          0.1476
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+53.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                7037
_reflns_number_total             11001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501535b_si_002.cif
_cod_data_source_block           c:\prr39
_cod_depositor_comments
'Adding full bibliography for 4512498--4512503.cif.'
_cod_database_code               4512503
_cell_oxdiff_length_a            11.1206(5)
_cell_oxdiff_length_b            14.9831(6)
_cell_oxdiff_length_c            24.3342(9)
_cell_oxdiff_angle_alpha         89.901(3)
_cell_oxdiff_angle_beta          93.277(3)
_cell_oxdiff_angle_gamma         89.932(3)
_cell_oxdiff_volume              4047.9(3)
_cell_oxdiff_measurement_reflns_used 6528