#------------------------------------------------------------------------------
#$Date: 2019-11-10 00:45:48 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515283.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_4515283
loop_
_publ_author_name
'Lee, Soochan'
'Lee, Jeong Hyeon'
'Kim, Jin Chul'
'Lee, Sungmin'
'Kwak, Sang Kyu'
'Choe, Wonyoung'
_publ_section_title
;
 Porous Zr₆L₃ Metallocage with Synergetic Binding
 Centers for CO₂.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              8685
_journal_page_last               8691
_journal_paper_doi               10.1021/acsami.7b18836
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C81 H80 Cl2 N2 O22 Zr6'
_chemical_formula_weight         2051.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.681(6)
_cell_length_b                   13.796(3)
_cell_length_c                   51.247(10)
_cell_measurement_reflns_used    60607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.039
_cell_measurement_theta_min      60607
_cell_volume                     22049(8)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL BL2D-SMC Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    HKL3000
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            173450
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.190
_refine_diff_density_min         -2.723
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2043
_refine_ls_number_reflns         60607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0853P)²+28.0259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                52954
_reflns_number_total             60607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b18836_si_003.cif
_cod_data_source_block           p2(1)-n_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        22048(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515283
_shelx_shelxl_version_number     2014/7
_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   0.881
_shelx_estimated_absorpt_t_max   0.987
