A Novel Coordination Polymer Containing Both Interdigitated 1D Chains and Interpenetrated 2D Grids
Ponnaiyan Ayyappan; Owen R. Evans; Wenbin Lin; Inorganic Chemistry 41 (2002) 3328–3330; doi:10.1021/ic025524+

data_4327534
_publ_section_title
;
 A Novel Coordination Polymer Containing Both Interdigitated 1D Chains and
 Interpenetrated 2D Grids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3328
_journal_page_last               3330
_journal_paper_doi               10.1021/ic025524+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C88 H75 N4 O14 Zn2.5'
_chemical_formula_weight         1575.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.397(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.686(2)
_cell_length_b                   12.6103(16)
_cell_length_c                   38.999(5)
_cell_measurement_temperature    173(2)
_cell_volume                     7631.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1206
_diffrn_reflns_av_sigmaI/netI    0.2241
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28329
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.851
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             3272
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.3435
_reflns_number_gt                5265
_reflns_number_total             13263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255242B_s2.cif
_cod_data_source_block           c01063m
_cod_original_cell_volume        7631.6(17)
_cod_original_formula_sum        'C88 H75 N4 O14 Zn2.50'
_cod_database_code               4327534