Copper(I) Metal-Organic Framework: Visual Sensor for Detecting Small Polar Aliphatic Volatile Organic Compounds.
Yu, Yang; Ma, Jian-Ping; Zhao, Chao-Wei; Yang, Jing; Zhang, Xiao-Meng; Liu, Qi-Kui; Dong, Yu-Bin; Inorganic chemistry 54 (2015) 11590–11592; doi:10.1021/acs.inorgchem.5b02150

data_4346802
_publ_section_title
;
 Copper(I) Metal-Organic Framework: Visual Sensor for Detecting Small
 Polar Aliphatic Volatile Organic Compounds.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11590
_journal_page_last               11592
_journal_paper_doi               10.1021/acs.inorgchem.5b02150
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47 H35 Cl2 Cu2 I2 N8 O0.5'
_chemical_formula_weight         1171.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 111.462(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.070(6)
_cell_length_b                   10.710(3)
_cell_length_c                   18.232(4)
_cell_measurement_reflns_used    1913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.661
_cell_measurement_theta_min      2.373
_cell_volume                     4738(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11639
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2418
_reflns_number_total             4168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02150_si_007.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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        4737(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C47 H35 Cl2 Cu2 I2 N8 O0.50'
_cod_database_code               4346802