Chirality in coordination polymers: homo- vs. hetero-chiral strand construction
Donnelly, Paul S.; Harrowfield, Jack M.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 3078–; doi:10.1039/b107369a

data_7011078
_publ_section_title
;
 Chirality in coordination polymers: homo- vs. hetero-chiral strand
 construction
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3078
_journal_paper_doi               10.1039/b107369a
_journal_year                    2001
_chemical_formula_sum            'C18 H57.35 Cl3.65 Co Mn1.325 N8 O15.675'
_chemical_formula_weight         897.976
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             01-05-10
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.232(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.495(2)
_cell_length_b                   15.356(2)
_cell_length_c                   20.682(3)
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    153
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.6
_cell_volume                     3810.1(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37058
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             1875.7
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .1
_refine_diff_density_max         .929
_refine_diff_density_min         -.803
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_goodness_of_fit_all   1.262
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .08
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .081
_refine_ls_wR_factor_ref         .077
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         9.909
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -28
_reflns_number_gt                7808
_reflns_number_total             9580
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b107369a.txt
_cod_data_source_block           pdmnx
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C18 H57.35 Cl3.65 Co1 Mn1.325 N8 O15.675'
_cod_database_code               7011078