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_7020609
_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_formula_moiety
'C22 H16 Cr N4 O4, 0.5(C2 H2 O4), N O3, 4(H2 O)'
_chemical_formula_sum            'C23 H25 Cr N5 O13'
_chemical_formula_weight         631.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-03-02T13:01:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.55650(10)
_cell_length_b                   17.1770(3)
_cell_length_c                   14.8525(2)
_cell_measurement_reflns_used    8517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9148
_cell_measurement_theta_min      2.5702
_cell_volume                     2658.00(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13456
_diffrn_reflns_theta_full        76.1
_diffrn_reflns_theta_max         76.1
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1120P)^2^+2.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.193
_reflns_number_gt                4811
_reflns_number_total             5467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32249h.txt
_cod_data_source_block           lidija_504
_cod_database_code               7020609