Cocrystal Controlled Solid-State Synthesis of a Thermally Stable Nicotinate Analogue That Sustains an Isostructural Series of Porous Metal−Organic Materials
Perman, Jason A.; Dubois, Kevin; Nouar, Farid; Zoccali, Sandra; Wojtas, Łukasz; Eddaoudi, Mohamed; Larsen, Randy W.; Zaworotko, Michael J.; Crystal Growth & Design 9 (2009) 5021–; doi:10.1021/cg9013366

data_4509831
_publ_section_title
;
 Cocrystal Controlled Solid-State Synthesis of a Thermally Stable
 Nicotinate Analogue That Sustains an Isostructural Series of Porous
 Metal&#x2212;Organic Materials
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5021
_journal_paper_doi               10.1021/cg9013366
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C14 H8 N2 O4'
_chemical_formula_weight         268.22
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.053(5)
_cell_length_b                   6.321(3)
_cell_length_c                   7.450(3)
_cell_measurement_temperature    100(2)
_cell_volume                     608.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.623
_diffrn_measured_fraction_theta_max 0.623
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1854
_diffrn_reflns_theta_full        62.85
_diffrn_reflns_theta_max         62.85
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         920
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                782
_reflns_number_total             920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9013366sup1.cif
_cod_data_source_block           sz651_pc
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4509831