Structure-directing factors when introducing hydrogen bond functionality to metal‒organic frameworks
Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De-Liang; Bernini, María C.; Fairen-Jimenez, David; CrystEngComm 17 (2015) 299–; doi:10.1039/C4CE01379D

data_7218583
_publ_section_title
;
 Structure-directing factors when introducing hydrogen bond functionality
 to metal--organic frameworks
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              299
_journal_paper_doi               10.1039/C4CE01379D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 N4 O10 Zn2, 8(C3 H7 N O)'
_chemical_formula_sum            'C64 H82 N12 O18 Zn2'
_chemical_formula_weight         1438.15
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7220(5)
_cell_length_b                   28.0588(6)
_cell_length_c                   28.0835(4)
_cell_measurement_reflns_used    14057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.20
_cell_volume                     15494.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diff Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            125275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.68
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         30417
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1393
_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^)+(0.1222P)^2^+39.2927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.2952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15834
_reflns_number_total             30417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01379d2.cif
_cod_data_source_block           rsfrjm4008e
_cod_depositor_comments
'Adding full bibliography for 7218580--7218583.cif.'
_cod_database_code               7218583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              73167
_shelx_fab_checksum              80657