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_7203053
_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         '2(C16 H36 N), C10 H8 N4 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C42 H84 N6 Ni O12'
_chemical_formula_weight         923.86
_chemical_name_systematic
;
?
;
_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                90.374(4)
_cell_angle_beta                 96.009(3)
_cell_angle_gamma                95.849(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1915(4)
_cell_length_b                   12.3098(6)
_cell_length_c                   16.4178(7)
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.20
_cell_volume                     2437.24(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford, 2005)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       '\w and \f 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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19690
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.03'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+4.1949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                6734
_reflns_number_total             8544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b709168k.txt
_cod_data_source_block           2
_cod_database_code               7203053