A unique example of a three component cocrystal of metal complexes
Nayak, Malabika; Jana, Arpita; Fleck, Michel; Hazra, Susanta; Mohanta, Sasankasekhar; CrystEngComm 12 (2010) 1416–; doi:10.1039/b919803b

data_7212108
_publ_section_title
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 A unique example of a three component cocrystal of metal complexes
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1416
_journal_paper_doi               10.1039/b919803b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C100 H114 N12 Na2 Ni5 O28'
_chemical_formula_weight         2271.56
_chemical_melting_point          ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97-output file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.788(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.905(2)
_cell_length_b                   25.404(2)
_cell_length_c                   18.869(2)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      5.66
_cell_volume                     10019.8(16)
_computing_cell_refinement       'SAINT-Plus (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX-II (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff et al.,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.1
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-Nonius APEX-II diffractometer'
_diffrn_measurement_method       '\f-scan and \w-scans'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54371
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski and Minor (1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0313P)^2^+33.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                6626
_reflns_number_total             9753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919803b.txt
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
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_cod_original_cell_volume        10019.6(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212108