From loop-like chain to helix: a result of symmetry breaking triggered by the replacement of coordination water
Zhang, Hong-Tao; Li, Yi-Zhi; Wang, Hua-Qin; Nfor, Emmanuel N.; You, Xiao-Zeng; CrystEngComm 7 (2005) 578–; doi:10.1039/b510446g

data_7238103
_publ_section_title
;
 From loop-like chain to helix: a result of symmetry breaking triggered by
 the replacement of coordination water
;
_journal_issue                   94
_journal_name_full               CrystEngComm
_journal_page_first              578
_journal_paper_doi               10.1039/b510446g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C11 H9 Cd N3 O7, H2 O'
_chemical_formula_sum            'C11 H11 Cd N3 O8'
_chemical_formula_weight         425.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                117.25(3)
_cell_angle_beta                 104.93(3)
_cell_angle_gamma                98.44(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1420(18)
_cell_length_b                   9.5970(19)
_cell_length_c                   9.904(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.4
_cell_volume                     710.1(4)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2924
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         18
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XCAD4 (Harms & Wocadlo, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                2346
_reflns_number_total             2741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510446g.txt
_cod_data_source_block           cd
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238103