Syntheses, Crystal Structures, and Photoluminescent Properties of a Series of M(II) Coordination Polymers Containing M−X2−M Bridges: From 1-D Chains to 2-D Networks
Wei, Kai-Ju; Xie, Yong-Shu; Ni, Jia; Zhang, Min; Liu, Qing-Liang; Crystal Growth & Design 6 (2006) 1341–; doi:10.1021/cg0505822

data_4508629
_publ_section_title
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 Syntheses, Crystal Structures, and Photoluminescent Properties of a
 Series of M(II) Coordination Polymers Containing M&#x2212;X2&#x2212;M
 Bridges: From 1-D Chains to 2-D Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1341
_journal_paper_doi               10.1021/cg0505822
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C25 H19 Br4 Hg2 N7 O0'
_chemical_formula_weight         1138.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1651(8)
_cell_length_b                   14.7379(7)
_cell_length_c                   23.6550(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5984.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35325
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    15.619
_exptl_absorpt_correction_T_max  0.1236
_exptl_absorpt_correction_T_min  0.0821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.650
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4863
_reflns_number_total             6971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505822sup6.cif
_cod_data_source_block           b
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4508629