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_7037239
_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 H20 Br2 Cu O6'
_chemical_formula_weight         435.60
_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   difmap
_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                103.643(3)
_cell_angle_beta                 101.225(3)
_cell_angle_gamma                101.936(5)
_cell_formula_units_Z            1
_cell_length_a                   5.5714(17)
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_cell_length_c                   10.303(3)
_cell_measurement_reflns_used    1708
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9947
_cell_measurement_theta_min      3.9011
_cell_volume                     368.14(19)
_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_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4709
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.867
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    6.921
_exptl_absorpt_correction_T_max  0.5237
_exptl_absorpt_correction_T_min  0.3196
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       block
_exptl_crystal_F_000             215
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0282P)^2^+0.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1613
_reflns_number_total             1662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03985a2.cif
_cod_data_source_block           122
_cod_depositor_comments
'Adding full bibliography for 7037239--7037240.cif.'
_cod_original_cell_volume        368.2(2)
_cod_database_code               7037239
_audit_block_doi                 10.5517/cc1jbsf2
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.290
_shelx_estimated_absorpt_t_max   0.519
_shelx_res_checksum              51925