A two-dimensional hydrogen bonded organic framework self-assembled from a three-fold symmetric carbamate
Xiaodong Hou; Zhihan Wang; Molly Overby; Angel Ugrinov; Casey Oian; Rajiv Singh; Qianli R. Chu; Chem.Commun. 50 (2014) 5209–; doi:10.1039/C3CC47159D

data_7112753
_publ_section_title
;
 A two-dimensional hydrogen bonded organic framework self-assembled from a
 three-fold symmetric carbamate
;
_journal_name_full               Chem.Commun.
_journal_page_first              5209
_journal_paper_doi               10.1039/C3CC47159D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C27 H39 N3 O6, C4 H8 O'
_chemical_formula_sum            'C31 H47 N3 O7'
_chemical_formula_weight         573.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                74.979(3)
_cell_angle_beta                 71.027(3)
_cell_angle_gamma                77.567(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6082(7)
_cell_length_b                   12.7842(9)
_cell_length_c                   14.6055(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.26
_cell_volume                     1621.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.964
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  7456
_exptl_absorpt_correction_T_min  .714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst (1995). A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5832
_reflns_number_total             7776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc47159d.txt
_cod_data_source_block           1_C4H8O
_cod_database_code               7112753
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-3
_shelx_res_checksum              77095
_shelx_hkl_checksum              40328