The effect of carboxylate and N,N′-ditopic ligand lengths on the structures of copper and zinc coordination polymers
Burrows, Andrew D.; Mahon, Mary F.; Raithby, Paul R.; Warren, Anna J.; Teat, Simon J.; Warren, John E.; CrystEngComm 14 (2012) 3658–; doi:10.1039/c2ce06709a

data_7207855
_publ_section_title
;
 The effect of carboxylate and N,N&#x2032;-ditopic ligand lengths on the
 structures of copper and zinc coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3658
_journal_paper_doi               10.1039/c2ce06709a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C87.5 H101.5 I8 N10.5 O22.5 Zn4'
_chemical_formula_weight         2936.97
_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                87.891(2)
_cell_angle_beta                 88.473(2)
_cell_angle_gamma                83.785(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4072(8)
_cell_length_b                   12.4082(7)
_cell_length_c                   33.608(2)
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      3.25
_cell_volume                     5138.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    POVRAY
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTS (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '3000 0.3 degree images with \f and \w scans'
_diffrn_radiation_monochromator  'Channel-cut Si(111)'
_diffrn_radiation_source         'Station 11.3.1 ALS'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            52084
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    3.397
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.503
_refine_diff_density_min         -4.242
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         26906
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+20.7930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                17405
_reflns_number_total             26906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06709a.txt
_cod_data_source_block           compound6_bath862
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C87.50 H101.50 I8 N10.50 O22.50 Zn4'
_cod_database_code               7207855