Dynamic behaviour in nonporous hybrid metal‒organic materials via mechanochemical and gas‒solid reactions
Guo, Fang; Wang, Hao-Cheng; Famulari, Antonino; Lu, Hai-Dong; Martí-Rujas, Javier; CrystEngComm 20 (2018) 6721–; doi:10.1039/C8CE01287C

data_7231595
_publ_section_title
;
 Dynamic behaviour in nonporous hybrid metal--organic materials via
 mechanochemical and gas--solid reactions
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6721
_journal_paper_doi               10.1039/C8CE01287C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Cl4 Cu, C12 H20 N2'
_chemical_formula_sum            'C12 H20 Cl4 Cu N2'
_chemical_formula_weight         397.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.279(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9225(6)
_cell_length_b                   7.7077(6)
_cell_length_c                   31.930(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    298
_cell_measurement_theta_max      37.050
_cell_measurement_theta_min      2.998
_cell_volume                     1703.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            20523
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         37.137
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    1.898
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+7.3651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6682
_reflns_number_total             7941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01287c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7231595--7231597.cif.'
_cod_original_cell_volume        1703.2(2)
_cod_database_code               7231595
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C7(H7A,H7B), C6(H6A,H6B), C2(H2C,H2D), C3(H3A,H3B), C5(H5A,H5B),
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C12(H12), C11(H11), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'