The Role of π-Stacking in the Composition of Phloroglucinol and Phenazine Cocrystals
Sarma, Bipul; Reddy, L. Sreenivas; Nangia, Ashwini; Crystal Growth & Design 8 (2008) 4546–; doi:10.1021/cg800585d

data_4503835
_publ_section_title
;
 The Role of \p-Stacking in the Composition of Phloroglucinol and
 Phenazine Cocrystals
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4546
_journal_paper_doi               10.1021/cg800585d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         '3.5(C12 H8 N2), 2(C6 H6 O3)'
_chemical_formula_sum            'C54 H40 N7 O6'
_chemical_formula_weight         882.93
_chemical_name_systematic
; 
2:3.5 molecular complex of phluoroglucinol and phenazine 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.605(2)
_cell_angle_beta                 82.982(2)
_cell_angle_gamma                73.717(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4776(10)
_cell_length_b                   14.1266(15)
_cell_length_c                   17.4609(18)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.39
_cell_volume                     2115.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22057
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS programme'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0534P)^2^+0.6764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                4884
_reflns_number_total             8358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800585d_si_005.cif
_cod_data_source_block           an393_m_PHG:Phen=1:1.75
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503835