Self-assembly supramolecular architectures of chromium(III) complexes using croconate as building block
Salidu, Marco; Artizzu, Flavia; Deplano, Paola; Mercuri, Maria Laura; Pilia, Luca; Serpe, Angela; Marchiò, Luciano; Concas, Giorgio; Congiu, Francesco; Dalton Transactions  (2009) 557–563; doi:10.1039/b810216n

data_7000303
_publ_section_title
;
 Self-assembly supramolecular architectures of chromium(III) complexes
 using croconate as building block
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              557
_journal_page_last               563
_journal_paper_doi               10.1039/b810216n
_journal_year                    2009
_chemical_formula_moiety         'C25 H25 Cr2 K5 O38'
_chemical_formula_sum            'C22.5 H24 Cr2 K5 O35.5'
_chemical_formula_weight         1161.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.77(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.216(9)
_cell_length_b                   14.895(8)
_cell_length_c                   18.503(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      5.40
_cell_volume                     4164(4)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Philips PW 1100 diffractometer'
_diffrn_measurement_method       Theta-2-theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3380
_diffrn_reflns_theta_full        24.04
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.2067
_refine_ls_R_factor_gt           0.0867
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                1456
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B810216N.txt
_cod_data_source_block           crc5o52
_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 
;
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C22.50 H24 Cr2 K5 O35.50'
_cod_database_code               7000303