Electrostatic control of the formation of heteroleptic transition metal helicates
Baylies, Christian J.; Harding, Lindsay P.; Jeffery, John C.; Moon, Ryan; Rice, Craig R.; Riis-Johannessen, T.; New Journal of Chemistry 31 (2007) 1525–; doi:10.1039/b702608k

data_7052175
_publ_section_title
;
 Electrostatic control of the formation of heteroleptic transition
 metal helicates
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1525
_journal_paper_doi               10.1039/b702608k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C78 H78 Cl4 N15 O28.5 S4 Zn2'
_chemical_formula_weight         2082.33
_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                75.86(3)
_cell_angle_beta                 82.89(3)
_cell_angle_gamma                84.78(3)
_cell_formula_units_Z            2
_cell_length_a                   13.641(3)
_cell_length_b                   17.738(4)
_cell_length_c                   18.898(4)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.879
_cell_measurement_theta_min      4.420
_cell_volume                     4391.2(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3\% in\w'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49434
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.724453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         20080
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                12221
_reflns_number_total             20080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702608k.txt
_cod_data_source_block           craigpm
_cod_original_cell_volume        4391.0(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H78 Cl4 N15 O28.50 S4 Zn2'
_cod_database_code               7052175