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_7207853
_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_moiety         'C16 H10 Cu I2 N O4'
_chemical_formula_sum            'C16 H10 Cu I2 N O4'
_chemical_formula_weight         597.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.7750(10)
_cell_length_b                   18.7750(10)
_cell_length_c                   19.672(3)
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8442
_cell_measurement_theta_min      2.9896
_cell_volume                     6934.4(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
1 omega -95.00 -17.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- -19.4617 -37.0000 150.0000 78

2 omega 63.00 107.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 20.5554 179.0000 0.0000 44

;
_diffrn_measurement_device_type
;
'Xcalibur, Atlas, Gemini ultra'
;
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12737
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.985
_refine_diff_density_min         -3.155
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0970P)^2^+32.3195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                3504
_reflns_number_total             5843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06709a.txt
_cod_data_source_block           compound4_p09adb12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        6934.4(10)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7207853