<i>catena</i>-Poly[[(ethanol-κ<i>O</i>)[3-(1-phenyl-1<i>H</i>-pyrazol-3-yl)benzoic acid-κ<i>O</i>]lithium]-μ-3-(1-phenyl-1<i>H</i>-pyrazol-3-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']
Fun, Hoong-Kun; Balasubramani, Kasthuri; Rai, Sankappa; Shetty, Prakash; Isloor, Arun M.; Acta Crystallographica Section E 65 (2009) m917–m918; doi:10.1107/S1600536809026385

data_2222763
_publ_section_title
;<i>catena</i>-Poly[[(ethanol-\k<i>O</i>)[3-(1-phenyl-1<i>H</i>-pyrazol-3-yl)benzoic
 acid-\k<i>O</i>]lithium]-\m-3-(1-phenyl-1<i>H</i>-pyrazol-3-yl)benzoato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           IS2436
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m917
_journal_page_last               m918
_journal_paper_doi               10.1107/S1600536809026385
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Li (C16 H11 N2 O2) (C16 H12 N2 O2) (C2 H6 O)]'
_chemical_formula_moiety         'C34 H29 Li N4 O5'
_chemical_formula_sum            'C34 H29 Li N4 O5'
_chemical_formula_weight         580.55
_chemical_name_systematic
;
<i>catena</i>-Poly[[(ethanol-\k<i>O</i>)[3-(1-phenyl-1<i>H</i>-pyrazol-
3-yl)benzoic
acid-\k<i>O</i>]lithium(I)]-\m-3-(1-phenyl-1<i>H</i>-pyrazol-3-yl)benzoato-
\k^2^<i>O</i>:<i>O</i>']
;
_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                103.4710(10)
_cell_angle_beta                 90.3480(10)
_cell_angle_gamma                105.4290(10)
_cell_formula_units_Z            4
_cell_length_a                   7.96070(10)
_cell_length_b                   14.9527(2)
_cell_length_c                   26.5320(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.37
_cell_volume                     2952.82(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            66644
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         0.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         17230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0531P)^2^+3.024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                11897
_reflns_number_total             17230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2436.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 

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H58 Li2 N8 O10'
_cod_original_formula_weight         1161.10
_cod_original_formula_moiety         'C68 H58 Li2 N8 O10'
_cod_original_formula_iupac
'[Li2 (C16 H11 N2 O2)2 (C16 H12 N2 O2)2 (C2 H6 O)2]'
_cod_original_formula_units_Z            2
_cod_database_code               2222763
_cod_database_fobs_code          2222763