Conformational control of ligands to create a finite metal‒organic cluster and an extended metal‒organic framework
Rajput, Lalit; Kim, Dongwook; Lah, Myoung Soo; CrystEngComm 15 (2013) 259–; doi:10.1039/c2ce26015h

data_7208867
_publ_section_title
;
 Conformational control of ligands to create a finite metal--organic
 cluster and an extended metal--organic framework
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              259
_journal_paper_doi               10.1039/c2ce26015h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H7 Cu0.5 N O3.5'
_chemical_formula_weight         228.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :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            48
_cell_length_a                   32.365(4)
_cell_length_b                   32.365(4)
_cell_length_c                   32.365(4)
_cell_measurement_reflns_used    52605
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      3.03
_cell_volume                     33902(7)
_computing_cell_refinement       'RAPID AUTO software'
_computing_data_collection       'RAPID AUTO software'
_computing_data_reduction        'RAPID AUTO software'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Image plate detector'
_diffrn_measurement_method       'omega scan'
_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  0.2337
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            108634
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.8460
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO software'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.43
_platon_squeeze_details
;
;
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.1515
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4379
_refine_ls_wR_factor_ref         0.4844
_reflns_number_gt                1605
_reflns_number_total             4057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26015h.txt
_cod_data_source_block           l12_38cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pn-3n
_cod_original_formula_sum        'C10 H7 Cu0.50 N O3.50'
_cod_database_code               7208867