Simultaneous Crystallization of in situ Formed Conjugated Polymer and Inorganic Matrix for Structure Solving
Liu, Guangfeng; Gu, Peiyang; NIE, Lina; zhang, qichun; Chem. Commun.  (2017) –; doi:10.1039/C7CC06620A

data_7120837
_publ_section_title
;
 Simultaneous Crystallization of in situ Formed Conjugated Polymer and
 Inorganic Matrix for Structure Solving
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06620A
_journal_year                    2017
_chemical_formula_sum            'C5 H6 Br3 N O Pb'
_chemical_formula_weight         543.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.012(2)
_cell_angle_beta                 97.348(2)
_cell_angle_gamma                94.651(2)
_cell_formula_units_Z            2
_cell_length_a                   4.3093(8)
_cell_length_b                   10.586(2)
_cell_length_c                   12.335(2)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29
_cell_volume                     540.22(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2481
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.987
_exptl_absorpt_coefficient_mu    26.660
_exptl_absorpt_correction_T_max  0.094913
_exptl_absorpt_correction_T_min  0.016785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.191
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0368
_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/[\s^2^(Fo^2^)+(0.0605P)^2^+0.3663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2112
_reflns_number_total             2481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06620a3.cif
_cod_data_source_block           liujie201719_0m_5
_cod_original_cell_volume        540.23(18)
_cod_database_code               7120837
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.174
_shelx_res_checksum              82468