A highly functionalized ferrocenylpyrazolo[2,3-<i>a</i>]pyridine
Sarkhel, Sanjay; Srivastava, Prativa; Ram, Vishnu J.; Maulik, Prakas R.; Broder, Charlotte K.; Howard, Judith A. K.; Acta Crystallographica Section C 56 (2000) e88–e89; doi:10.1107/S0108270100002535

data_2010759
_publ_section_title
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 A highly functionalized ferrocenylpyrazolo[2,3-<i>a</i>]pyridine
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e88
_journal_page_last               e89
_journal_paper_doi               10.1107/S0108270100002535
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C5 H5 )(C21 H12 Br N4)]'
_chemical_formula_sum            'C26 H17 Br Fe N4'
_chemical_formula_weight         521.20
_chemical_melting_point          230
_chemical_name_common            Pyrazolo[1,5-a]pyridine
_chemical_name_systematic
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2-[(4-Bromophenyl)-4-cyano-5-ferrocenylpyrazolo[1,5-a]pyridin-7yl]
acetonitrile
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.5770(10)
_cell_angle_beta                 97.7370(10)
_cell_angle_gamma                99.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   7.96080(10)
_cell_length_b                   10.68440(10)
_cell_length_c                   12.8215(3)
_cell_measurement_reflns_used    509
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.99
_cell_volume                     1063.28(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Bruker SMARTCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0403
_diffrn_reflns_av_sigmaI/netI    .0475
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7790
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  .855
_exptl_absorpt_correction_T_min  .606
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1994)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .06
_refine_diff_density_max         .457
_refine_diff_density_min         -.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   .933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      .933
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         -.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+4.8638P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .140
_refine_ls_wR_factor_obs         .106
_reflns_number_observed          3953
_reflns_number_total             4823
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0178.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0381P)^2^+4.8638P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0381P)^2^+4.8638P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010759