C36H76Co2O18P6Zr
Green, Malcolm L.H.; Coles, Simon J.; Hursthouse, Michael B; Crystal Structure Report Archive  (1995) 1203–; doi:

data_1519153
_publ_section_title
;
 C36H76Co2O18P6Zr
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1203
_journal_year                    1995
_chemical_formula_moiety         'C36 H76 Co2 O18 P6 Zr'
_chemical_formula_sum            'C36 H76 Co2 O18 P6 Zr'
_chemical_formula_weight         1191.87
_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
_cell_angle_alpha                83.286(14)
_cell_angle_beta                 82.649(14)
_cell_angle_gamma                74.120(12)
_cell_formula_units_Z            2
_cell_length_a                   12.353(3)
_cell_length_b                   12.392(4)
_cell_length_c                   18.1099(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2634.8(11)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.754
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.2826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H.Blessing, 1995, 1997)'
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3816
_reflns_number_total             7115
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1203.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Green, Malcolm L.H. and Coles, Simon J. and Hursthouse, Michael B. (1995) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1203)

http://ecrystals.chem.soton.ac.uk/1203/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        2634.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519153