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#$Date: 2019-11-03 10:37:34 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4128039
loop_
_publ_author_name
'Adam, Rosa'
'Mon, Marta'
'Greco, Rossella'
'Kalinke, Lucas H. G.'
'Vidal-Moya, Alejandro'
'Fernandez, Antonio'
'Winpenny, Richard E. P.'
'Doménech-Carbó, Antonio'
'Leyva-Pérez, Antonio'
'Armentano, Donatella'
'Pardo, Emilio'
'Ferrando-Soria, Jesús'
_publ_section_title
;
 Self-Assembly of Catalytically Active Supramolecular Coordination
 Compounds within Metal-Organic Frameworks.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10350
_journal_page_last               10360
_journal_paper_doi               10.1021/jacs.9b03914
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C84 H163 Cu6 N16 Ni4 O81 Pd2'
_chemical_formula_weight         3522.17
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-26
_audit_creation_method           'XIA2 0.5.277-gc78b72c6-dials-1.5'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.7158(2)
_cell_length_b                   35.7158(2)
_cell_length_c                   15.14950(10)
_cell_measurement_reflns_used    44412
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.7864847223
_cell_measurement_theta_min      0.545976045178
_cell_volume                     19325.0(2)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.5.1-gf72becc3-release'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.5.1-gf72becc3-release 
pointless (Evans, P., 2006)
XIA2 0.5.277-gc78b72c6-dials-1.5 (Winter, G., 2010)
;
_computing_molecular_graphics    'CRYSTAL MAKER'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      30(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            427337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.159
_diffrn_reflns_theta_min         0.781
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.987662346999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.035: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             7220
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         26486
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2909
_refine_ls_R_factor_gt           0.1256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4038
_refine_ls_wR_factor_ref         0.4428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6413
_reflns_number_total             26486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b03914_si_002.cif
_cod_data_source_block           marmon80_30KSQ
_cod_original_cell_volume        19325.0(3)
_cod_database_code               4128039
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.07
_shelxl_version_number           2013-4
