Using the crystal to engineer the molecule: cis-trans-isomer selection in anionic bis(orotate) complexes
Falvello, Larry R.; Ferrer, Daniel; Piedrafita, María; Soler, Tatiana; Tomás, Milagros; CrystEngComm 9 (2007) 852–; doi:10.1039/b709168k

data_7203052
_publ_section_title
;
 Using the crystal to engineer the molecule: cis-trans-isomer selection
 in anionic bis(orotate) complexes
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              852
_journal_paper_doi               10.1039/b709168k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C10 H12 N4 Ni O12 2-, 2(Cs +), 2(H2 O)'
_chemical_formula_sum            'C10 H16 Cs2 N4 Ni O14'
_chemical_formula_weight         740.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.813(1)
_cell_angle_beta                 99.892(1)
_cell_angle_gamma                112.181(1)
_cell_formula_units_Z            1
_cell_length_a                   7.1982(5)
_cell_length_b                   8.6340(6)
_cell_length_c                   9.2042(7)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.4
_cell_volume                     484.83(6)
_computing_cell_refinement       'Bruker SMART V5.624'
_computing_data_collection       'Bruker SMART V5.624'
_computing_data_reduction        'Bruker SAINT V6.02A'
_computing_molecular_graphics    'SHELXTL Rel. 5.05/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 85.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.783
_exptl_absorpt_correction_T_max  0.7156
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.03'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0140
_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^)+(0.0214P)^2^+0.2052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                2243
_reflns_number_total             2299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b709168k.txt
_cod_data_source_block           1
_cod_database_code               7203052