1,10-Phenanthrolin-1-ium pamoate <i>N</i>,<i>N</i>-dimethylformamide solvate
Tong-Ming Shang; Quan-Fa Zhou; Jian-Hua Sun; Acta Crystallographica Section E 63 (2007) o506–o508; doi:10.1107/S1600536806056285

data_2212085
_publ_section_title
;
 1,10-Phenanthrolin-1-ium pamoate <i>N</i>,<i>N</i>-dimethylformamide
 solvate
;
_journal_coeditor_code           CI2243
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o506
_journal_page_last               o508
_journal_paper_doi               10.1107/S1600536806056285
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 N2 + , C23 H15 O6 - , C3 H7 N O'
_chemical_formula_moiety         'C12 H9 N2 + , C23 H15 O6 - , C3 H7 N O'
_chemical_formula_sum            'C38 H31 N3 O7'
_chemical_formula_weight         641.66
_chemical_name_common
;
1,10-Phenanthrolin-1-ium pamoate N,N-dimethylformamide solvate
;
_chemical_name_systematic
;
1,10-Phenanthrolin-1-ium
4-(3-carboxy-2-hydroxynaphthylmethyl)-3-hydroxy-2-naphthoate
N,N-dimethylformamide solvate
;
_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           SHELXL97
_cell_angle_alpha                82.238(3)
_cell_angle_beta                 72.346(2)
_cell_angle_gamma                71.824(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7047(12)
_cell_length_b                   11.7544(14)
_cell_length_c                   13.4577(15)
_cell_measurement_reflns_used    1163
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.24
_cell_volume                     1531.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8169
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0724P)^2^+0.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                3703
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2243.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2212085
_cod_database_fobs_code          2212085