Crystal-to-crystal transformation from a chain compound to a layered coordination polymer.
Shi, Jinbiao; Zhang, Yan; Zhang, Bin; Zhu, Daoben; Dalton transactions (Cambridge, England : 2003) 45 (2015) 89–92; doi:10.1039/c5dt03985a

data_7037240
_publ_section_title
;
 Crystal-to-crystal transformation from a chain compound to a layered
 coordination polymer.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              89
_journal_page_last               92
_journal_paper_doi               10.1039/c5dt03985a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C8 H16 Br6 Cu3 O4'
_chemical_formula_weight         846.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-04 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.177(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.919(5)
_cell_length_b                   12.382(7)
_cell_length_c                   9.560(6)
_cell_measurement_reflns_used    1433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4659
_cell_measurement_theta_min      2.2285
_cell_volume                     895.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3604
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    16.922
_exptl_absorpt_correction_T_max  0.3719
_exptl_absorpt_correction_T_min  0.0868
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0422P)^2^+6.0425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1032
_reflns_number_total             1078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03985a2.cif
_cod_data_source_block           320
_cod_depositor_comments
'Adding full bibliography for 7037239--7037240.cif.'
_cod_original_cell_volume        895.6(10)
_cod_database_code               7037240
_audit_block_doi                 10.5517/cc1jbsg3
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.125
_shelx_estimated_absorpt_t_max   0.551
_shelx_res_checksum              60368