[Cr{tren(impy)~3~}](ClO~4~)~3~, where tren(impy)~3~ = N[CH~2~CH~2~N= C(H)(py)]~3~
McLachlan, G. A.; Fallon, G. D.; Spiccia, L.; Acta Crystallographica Section C 52 (1996) 309–312; doi:10.1107/S0108270195008870

data_2004547
_publ_section_title
;
 [Cr{tren(impy)~3~}](ClO~4~)~3~, where tren(impy)~3~ = N[CH~2~CH~2~N=
 C(H)(py)]~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              309
_journal_page_last               312
_journal_paper_doi               10.1107/S0108270195008870
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr (C24 H27 N7)] (Cl O4)3'
_chemical_formula_moiety         'C24 H27 Cr N7 , 3Cl O4'
_chemical_formula_sum            'C24 H27 Cl3 Cr N7 O12'
_chemical_formula_weight         763.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV and Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 107.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.472(4)
_cell_length_b                   13.207(2)
_cell_length_c                   13.592(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      3
_cell_volume                     3155.9(10)
_computing_cell_refinement
'Siemens P3/v data collection system, release 4.12'
_computing_data_collection
'Siemens P3/v data collection system, release 4.12'
_computing_data_reduction        'Shelxtl-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  Shelxtl-Plus
_computing_structure_refinement  Shelxtl-Plus
_computing_structure_solution    Shelxtl-Plus
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7131
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'wine red'
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      1.600(10)
_exptl_crystal_density_method    'flotation in C~2~H~2~Br~4~/CCl~4~'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.48
_refine_ls_extinction_method
'four reflections omitted from final calculations (200, 011, 220, \=111)'
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3313
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00741F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          3317
_reflns_number_total             5586
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            ta1028.cif
_cod_data_source_block           ta1028a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.00741F~o~^2^]'
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^(F~o~)+0.00741F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3156.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004547