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_7020608
_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_absolute_configuration unk
_chemical_formula_moiety         'C26 H16 Cr N4 O4, C16 H8 Cr N2 O8, 3(H2 O)'
_chemical_formula_sum            'C42 H30 Cr2 N6 O15'
_chemical_formula_weight         962.72
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_audit_creation_date             2011-01-05T13:28:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.7894(2)
_cell_length_b                   13.7894(2)
_cell_length_c                   36.2999(7)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0594
_cell_measurement_theta_min      2.4324
_cell_volume                     5977.60(17)
_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(3)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_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  0.0503
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21473
_diffrn_reflns_theta_full        76.25
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    5.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(5)
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3679
_reflns_number_total             4164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32249h.txt
_cod_data_source_block           lidija-482
_cod_original_cell_volume        5977.60(16)
_cod_database_code               7020608
_cell_oxdiff_measurement_reflns_used 9256