Supramolecular architectures of novel chromium(iii) oxalate complexes: steric effects of the ligand size and building-blocks approach.
Androš, Lidija; Jurić, Marijana; Molčanov, Krešimir; Planinić, Pavica; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14611–14624; doi:10.1039/c2dt32249h

data_7020611
_publ_section_title
;
 Supramolecular architectures of novel chromium(iii) oxalate complexes:
 steric effects of the ligand size and building-blocks approach.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14611
_journal_page_last               14624
_journal_paper_doi               10.1039/c2dt32249h
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C16 H8 Cr N2 O8, C12 H9 N2, 2(H2 O)'
_chemical_formula_structural     'Cr (C12 H9 N2)(C12 H8 N2) (C2 O4)2 (H2 O)2'
_chemical_formula_sum            'C28 H21 Cr N4 O10'
_chemical_formula_weight         625.49
_chemical_name_systematic
;
1,10-phenanthrolinium (1,10-phenanthroline-N,N')bis(oxalato-O,O')chromium(III)
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.760(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.662(5)
_cell_length_b                   18.923(5)
_cell_length_c                   7.637(5)
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0916
_cell_measurement_theta_min      3.3352
_cell_volume                     2678(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics
'PLATON (Spek, 2003), ORTEP-3 (Farrugia, 1997), MERCURY (Bruno et al., 2002)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15040
_diffrn_reflns_theta_full        76.27
_diffrn_reflns_theta_max         76.0916
_diffrn_reflns_theta_min         3.3352
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'red violet'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0702P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4759
_reflns_number_total             5540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32249h.txt
_cod_data_source_block           HphenCrox2_1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020611