New types of Cu and Ag clusters supported by the pyrrole-based NNN-pincer type ligand
Jana, Oishi; Mani, Ganesan; New Journal of Chemistry 41 (2017) 9361–; doi:10.1039/C7NJ01009E

data_7059114
_publ_section_title
;
 New types of Cu and Ag clusters supported by the pyrrole-based NNN-pincer
 type ligand
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9361
_journal_paper_doi               10.1039/C7NJ01009E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C32 H42 Br2 Cu2 N10'
_chemical_formula_sum            'C32 H42 Br2 Cu2 N10'
_chemical_formula_weight         853.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-07-10
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.422(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.356(8)
_cell_length_b                   10.206(4)
_cell_length_c                   17.726(8)
_cell_measurement_reflns_used    20135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.108
_cell_volume                     3495(3)
_computing_data_collection       APEX2
_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    sir92
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20135
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sababs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   1.0
_exptl_transmission_factor_min   0.72
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+10.6221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2011
_reflns_number_total             3061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01009e2.cif
_cod_data_source_block           cu2br2
_cod_original_cell_volume        3496(3)
_cod_database_code               7059114
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.594
_shelx_estimated_absorpt_t_min   0.522
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cu1(0.91) Cu0A(0.045) Cu1A(0.045)
3.a Riding coordinates:
 N3(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B)
3.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C14(H14)
;
_shelx_res_checksum              3842
_olex2_submission_special_instructions 'No special instructions were received'