Dichloro[2,2-diphenyl-4,4,6,6-tetrakis(3,5-dimethylpyrazol-1-yl)cyclotriphosphazene]cobalt(II)
Prabakaran, P.; Justin Thomas, K. R.; Thomas Muthiah, P.; Bocelli, G.; Righi, L.; Acta Crystallographica Section E 57 (2001) m399–m401; doi:10.1107/S1600536801013253

data_2200431
_publ_section_title
Dichloro[2,2-diphenyl-4,4,6,6-tetrakis(3,5-dimethylpyrazol-1-yl)cyclotriphosphazene]cobalt(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536801013253
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co Cl2 (C32 H38 N11 P3)]'
_chemical_formula_moiety         'C32 H38 Cl2 Co N11 P3'
_chemical_formula_structural     '[N3P3(C5H7N2)4(Ph)2].CoCl2'
_chemical_formula_sum            'C32 H38 Cl2 Co N11 P3'
_chemical_formula_weight         799.47
_chemical_name_common
;
Dichloro(2,2-diphenyl-4,4,6,6-tetrakis(3,5-dimethylpyrazol-1-yl)-
cyclotriphosphazeneCobalt(II)
;
_chemical_name_systematic
;
?
;
_chemical_temperature_decomposition 221
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.755(3)
_cell_length_b                   9.378(3)
_cell_length_c                   22.043(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      5.1
_cell_volume                     7611(3)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device       'Philips PW11100'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0621
_diffrn_reflns_av_sigmaI/netI    1.1603
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9394
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .757
_exptl_absorpt_correction_T_max  .803
_exptl_absorpt_correction_T_min  .673
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .29
_refine_diff_density_max         .332
_refine_diff_density_min         -.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .735
_refine_ls_R_factor_all          .1824
_refine_ls_R_factor_gt           .0482
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0738
_reflns_number_gt                2983
_reflns_number_total             9174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6098.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '221
dec'. The value '221 dec' was changed to '221'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '221
dec'. The value '221 dec' was changed to
'221'.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200431
_cod_database_fobs_code          2200431