One-Dimensional Metal-Organic Framework with Unprecedented Heptanuclear Copper Units
Sacramento Ferrer; Elena Aznar; Francesc Lloret; Alfonso Castiñeiras; Malva Liu-González; Joaquín Borrás; Inorganic Chemistry 46 (2007) 372–374; doi:10.1021/ic0619106

data_4307420
_publ_section_title
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One-Dimensional Metal-Organic Framework with Unprecedented Heptanuclear
Copper Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              372
_journal_page_last               374
_journal_paper_doi               10.1021/ic0619106
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C32 H65 Cl4 Cu7 N36 O24'
_chemical_formula_weight         1924.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_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            4
_cell_length_a                   15.961(4)
_cell_length_b                   13.884(4)
_cell_length_c                   27.976(6)
_cell_measurement_reflns_used    3152
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      0.88
_cell_volume                     6200(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD2000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'graded mirror'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21518
_diffrn_reflns_theta_full        89.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.887
_refine_diff_density_min         -2.699
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+26.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2381
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0619106si20061006_094744.cif
_cod_data_source_block           05acsf01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307420